AiiDA: automated interactive infrastructure and database for computational science
[Display omitted] Computational science has seen in the last decades a spectacular rise in the scope, breadth, and depth of its efforts. Notwithstanding this prevalence and impact, it is often still performed using the renaissance model of individual artisans gathered in a workshop, under the guidan...
Saved in:
| Published in | Computational materials science Vol. 111; no. C; pp. 218 - 230 |
|---|---|
| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Netherlands
Elsevier B.V
01.01.2016
Elsevier |
| Subjects | |
| Online Access | Get full text |
Cover
Loading…
| Abstract | [Display omitted]
Computational science has seen in the last decades a spectacular rise in the scope, breadth, and depth of its efforts. Notwithstanding this prevalence and impact, it is often still performed using the renaissance model of individual artisans gathered in a workshop, under the guidance of an established practitioner. Great benefits could follow instead from adopting concepts and tools coming from computer science to manage, preserve, and share these computational efforts. We illustrate here our paradigm sustaining such vision, based around the four pillars of Automation, Data, Environment, and Sharing. We then discuss its implementation in the open-source AiiDA platform (http://www.aiida.net), that has been tuned first to the demands of computational materials science. AiiDA’s design is based on directed acyclic graphs to track the provenance of data and calculations, and ensure preservation and searchability. Remote computational resources are managed transparently, and automation is coupled with data storage to ensure reproducibility. Last, complex sequences of calculations can be encoded into scientific workflows. We believe that AiiDA’s design and its sharing capabilities will encourage the creation of social ecosystems to disseminate codes, data, and scientific workflows. |
|---|---|
| AbstractList | [Display omitted]
Computational science has seen in the last decades a spectacular rise in the scope, breadth, and depth of its efforts. Notwithstanding this prevalence and impact, it is often still performed using the renaissance model of individual artisans gathered in a workshop, under the guidance of an established practitioner. Great benefits could follow instead from adopting concepts and tools coming from computer science to manage, preserve, and share these computational efforts. We illustrate here our paradigm sustaining such vision, based around the four pillars of Automation, Data, Environment, and Sharing. We then discuss its implementation in the open-source AiiDA platform (http://www.aiida.net), that has been tuned first to the demands of computational materials science. AiiDA’s design is based on directed acyclic graphs to track the provenance of data and calculations, and ensure preservation and searchability. Remote computational resources are managed transparently, and automation is coupled with data storage to ensure reproducibility. Last, complex sequences of calculations can be encoded into scientific workflows. We believe that AiiDA’s design and its sharing capabilities will encourage the creation of social ecosystems to disseminate codes, data, and scientific workflows. |
| Author | Pizzi, Giovanni Kozinsky, Boris Sabatini, Riccardo Cepellotti, Andrea Marzari, Nicola |
| Author_xml | – sequence: 1 givenname: Giovanni surname: Pizzi fullname: Pizzi, Giovanni email: giovanni.pizzi@epfl.ch organization: Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland – sequence: 2 givenname: Andrea surname: Cepellotti fullname: Cepellotti, Andrea email: andrea.cepellotti@epfl.ch organization: Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland – sequence: 3 givenname: Riccardo surname: Sabatini fullname: Sabatini, Riccardo organization: Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland – sequence: 4 givenname: Nicola surname: Marzari fullname: Marzari, Nicola organization: Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland – sequence: 5 givenname: Boris surname: Kozinsky fullname: Kozinsky, Boris organization: Research and Technology Center, Robert Bosch LLC, Cambridge, MA 02139, USA |
| BackLink | https://www.osti.gov/biblio/1397503$$D View this record in Osti.gov |
| BookMark | eNqNkE1LAzEQhoNUsK3-Bhfvu042ze5G8FDqJwiC6DnMZmcxpd2UJC34702tePCip8xhnvedPBM2GtxAjJ1zKDjw6nJZGLdeYwzGFiVwWYAqgIsjNuZNrXJogI_YGFRZ51DK6oRNQlhCIlVTjtnL3Nqb-VWG2-hSCHWZHSJ5NNHuKM29xxD91sStpwyHLuswYouBst75LDVvthGjdQOusnQBDYZO2XGPq0Bn3--Uvd3dvi4e8qfn-8fF_Ck3M1nHXEmpZGd4ux-wbwlUxVszo7qpegKEthSyEySFoYp3vJeilTgrS6xNI6AUU3ZxyHUhWp3KI5l344aBTNRcqFqCSEv1Ycl4F4KnXm-8XaP_0Bz03p9e6h9_eu9Pg9LJXyKvf5Gp4eur0aNd_YOfH3hKDnaWvP7201m_v7Bz9s-MT0nvlXk |
| CitedBy_id | crossref_primary_10_1016_j_commatsci_2024_113247 crossref_primary_10_1021_acs_jpcc_0c04596 crossref_primary_10_1038_s41524_018_0143_2 crossref_primary_10_1016_j_commatsci_2024_113491 crossref_primary_10_1002_adfm_202001984 crossref_primary_10_1016_j_commatsci_2025_113772 crossref_primary_10_1039_D2NR02807G crossref_primary_10_1103_PhysRevMaterials_3_045401 crossref_primary_10_1038_ncomms12585 crossref_primary_10_1016_j_cl_2018_05_002 crossref_primary_10_21105_joss_04364 crossref_primary_10_1039_D2SC05142G crossref_primary_10_1038_s41929_018_0176_4 crossref_primary_10_1088_1757_899X_746_1_012020 crossref_primary_10_1016_j_commatsci_2016_10_015 crossref_primary_10_1021_acscatal_9b04952 crossref_primary_10_1063_1_5055570 crossref_primary_10_1103_PhysRevLett_132_046201 crossref_primary_10_1021_acscentsci_9b00619 crossref_primary_10_1002_ange_201913024 crossref_primary_10_1038_s41524_020_00480_7 crossref_primary_10_1103_PhysRevMaterials_5_084203 crossref_primary_10_1016_j_ensm_2019_06_011 crossref_primary_10_1063_5_0007045 crossref_primary_10_1016_j_commatsci_2016_09_018 crossref_primary_10_1063_5_0088177 crossref_primary_10_1021_acs_chemrev_0c00004 crossref_primary_10_1103_PhysRevMaterials_5_024004 crossref_primary_10_1021_acs_jcim_9b00781 crossref_primary_10_1103_PhysRevLett_124_106402 crossref_primary_10_1016_j_commatsci_2017_04_036 crossref_primary_10_1016_j_isci_2024_109673 crossref_primary_10_1021_acs_jpclett_1c03783 crossref_primary_10_1557_mrs_2018_207 crossref_primary_10_1088_1361_648X_ab15d0 crossref_primary_10_1021_acsnano_2c11510 crossref_primary_10_1038_s41524_022_00812_9 crossref_primary_10_1038_s44160_022_00032_5 crossref_primary_10_1557_mrs_2018_203 crossref_primary_10_1039_D1CP02963K crossref_primary_10_1557_mrs_2018_204 crossref_primary_10_1021_acs_inorgchem_9b01785 crossref_primary_10_1039_D4DD00258J crossref_primary_10_1088_2515_7655_ad2cf2 crossref_primary_10_1103_PhysRevMaterials_7_093804 crossref_primary_10_1038_s42004_021_00488_0 crossref_primary_10_1088_1361_651X_aafd13 crossref_primary_10_1107_S1600577519007495 crossref_primary_10_1002_qua_26382 crossref_primary_10_1038_s41524_024_01323_5 crossref_primary_10_2109_jcersj2_23085 crossref_primary_10_1016_j_commatsci_2019_01_004 crossref_primary_10_1088_1361_651X_ad4d0d crossref_primary_10_1016_j_commatsci_2020_110165 crossref_primary_10_1038_s41524_019_0266_0 crossref_primary_10_1021_acs_nanolett_9b02689 crossref_primary_10_1038_s41565_019_0577_9 crossref_primary_10_1016_j_cpc_2023_109063 crossref_primary_10_1021_acsnanoscienceau_3c00062 crossref_primary_10_1039_D4DD00039K crossref_primary_10_1039_D0CP01540G crossref_primary_10_1088_2515_7639_ab0c3d crossref_primary_10_1103_RevModPhys_96_045008 crossref_primary_10_1038_s42004_022_00744_x crossref_primary_10_1103_PhysRevB_100_174304 crossref_primary_10_1088_2515_7639_ad08d0 crossref_primary_10_1016_j_compchemeng_2022_108022 crossref_primary_10_1021_acs_jpcc_4c06826 crossref_primary_10_1088_1361_648X_adb674 crossref_primary_10_1002_jcc_27254 crossref_primary_10_1016_j_est_2023_109057 crossref_primary_10_1038_s41524_020_00362_y crossref_primary_10_1002_adma_202306311 crossref_primary_10_1039_D2CP04760H crossref_primary_10_1038_s41524_020_00482_5 crossref_primary_10_1038_s41524_022_00923_3 crossref_primary_10_1063_1_5092525 crossref_primary_10_1038_srep34256 crossref_primary_10_1016_j_mtla_2020_100675 crossref_primary_10_1002_admi_202101987 crossref_primary_10_1103_PhysRevB_96_094102 crossref_primary_10_1039_D3CP01333B crossref_primary_10_3389_frqst_2023_1232903 crossref_primary_10_1039_C9EE02457C crossref_primary_10_1007_s12274_021_3419_2 crossref_primary_10_1038_s41597_020_0407_9 crossref_primary_10_1016_j_commatsci_2020_110064 crossref_primary_10_1063_1_4944683 crossref_primary_10_1063_5_0082710 crossref_primary_10_1103_PhysRevLett_120_036002 crossref_primary_10_1038_s41467_023_40723_x crossref_primary_10_1038_s41565_017_0035_5 crossref_primary_10_1007_s11244_021_01543_9 crossref_primary_10_1038_s41524_020_00483_4 crossref_primary_10_1016_j_jmmm_2021_167913 crossref_primary_10_1063_5_0190834 crossref_primary_10_1063_5_0226437 crossref_primary_10_1002_cctc_201900595 crossref_primary_10_1107_S1600576715022396 crossref_primary_10_1039_D4DD00064A crossref_primary_10_1103_PhysRevB_96_024104 crossref_primary_10_1021_acs_jpclett_0c00665 crossref_primary_10_1088_1742_6596_1290_1_012011 crossref_primary_10_1038_533022a crossref_primary_10_1016_j_commatsci_2018_12_013 crossref_primary_10_1038_s41529_024_00536_9 crossref_primary_10_1016_j_matt_2023_07_016 crossref_primary_10_1002_spe_2732 crossref_primary_10_1039_D1EE02324A crossref_primary_10_1021_acs_chemmater_0c02698 crossref_primary_10_1038_s41524_019_0238_4 crossref_primary_10_1063_5_0144827 crossref_primary_10_5334_dsj_2022_016 crossref_primary_10_1016_j_cpc_2018_02_011 crossref_primary_10_1016_j_softx_2018_07_004 crossref_primary_10_1038_s41524_019_0216_x crossref_primary_10_1016_j_commatsci_2020_110238 crossref_primary_10_1021_acs_jctc_7b00993 crossref_primary_10_1038_s41467_024_45309_9 crossref_primary_10_1002_advs_201900808 crossref_primary_10_1146_annurev_matsci_100520_015716 crossref_primary_10_21105_joss_02351 crossref_primary_10_1016_j_nantod_2023_101802 crossref_primary_10_1016_j_commatsci_2021_110665 crossref_primary_10_1039_D0RA00932F crossref_primary_10_1021_acs_jpcc_2c03156 crossref_primary_10_1039_D2MH01516A crossref_primary_10_1038_s41524_020_0335_4 crossref_primary_10_1039_D4CP02941K crossref_primary_10_1021_acs_macromol_1c01182 crossref_primary_10_1039_D3TA06889G crossref_primary_10_1103_PhysRevResearch_4_L012042 crossref_primary_10_1038_s41597_020_00638_4 crossref_primary_10_1103_PhysRevX_6_041013 crossref_primary_10_1021_acs_chemrev_2c00758 crossref_primary_10_1038_s43588_024_00632_5 crossref_primary_10_1186_s13321_017_0192_4 crossref_primary_10_1063_5_0211296 crossref_primary_10_1016_j_ensm_2024_103417 crossref_primary_10_1038_s41524_022_00744_4 crossref_primary_10_7567_APEX_11_060101 crossref_primary_10_1038_s41597_020_0474_y crossref_primary_10_1002_batt_201900152 crossref_primary_10_1021_acs_jcim_2c00112 crossref_primary_10_1088_1361_648X_ab51ff crossref_primary_10_1103_PRXEnergy_1_033003 crossref_primary_10_1002_adts_201900015 crossref_primary_10_1371_journal_pone_0264492 crossref_primary_10_1038_s41524_022_00845_0 crossref_primary_10_1038_sdata_2019_2 crossref_primary_10_1021_jacs_0c09105 crossref_primary_10_1021_acs_jpcc_4c05568 crossref_primary_10_5334_dsj_2017_038 crossref_primary_10_1002_anie_201913024 crossref_primary_10_1088_2053_1583_ab8f62 crossref_primary_10_1557_mrc_2019_85 crossref_primary_10_1016_j_jechem_2023_07_022 crossref_primary_10_1063_1_4964093 crossref_primary_10_2139_ssrn_4150348 crossref_primary_10_1002_adts_201900023 crossref_primary_10_1038_s41524_023_01027_2 crossref_primary_10_5334_dsj_2023_021 crossref_primary_10_1088_2515_7639_adb181 crossref_primary_10_1002_wcms_1730 crossref_primary_10_1063_5_0156845 crossref_primary_10_1126_science_aad3000 crossref_primary_10_1016_j_commatsci_2021_110731 crossref_primary_10_1016_j_carbon_2023_118592 crossref_primary_10_1016_j_trechm_2024_06_008 crossref_primary_10_1088_1674_1056_27_12_128801 crossref_primary_10_1557_mrc_2019_95 crossref_primary_10_1038_s41524_020_00440_1 crossref_primary_10_1038_s41524_020_00486_1 crossref_primary_10_1021_acsami_4c05527 crossref_primary_10_1063_5_0015322 crossref_primary_10_1007_s41918_022_00143_9 crossref_primary_10_1016_j_commatsci_2018_07_043 crossref_primary_10_1063_5_0227821 crossref_primary_10_1103_PhysRevMaterials_2_053606 crossref_primary_10_1021_acs_chemrev_1c00100 crossref_primary_10_3389_fmats_2022_877597 crossref_primary_10_1038_s41597_023_01936_3 crossref_primary_10_1016_j_cpc_2021_107938 crossref_primary_10_3390_ijms22105176 crossref_primary_10_1021_jacs_9b05501 crossref_primary_10_1021_acs_jctc_8b00534 crossref_primary_10_1016_j_rinma_2023_100455 crossref_primary_10_1103_PhysRevB_94_165166 crossref_primary_10_1016_j_commatsci_2017_12_040 crossref_primary_10_1088_2515_7639_ab084b crossref_primary_10_1039_C7SC04665K crossref_primary_10_1038_s41524_023_01147_9 crossref_primary_10_1038_s41524_021_00594_6 crossref_primary_10_1088_2515_7655_aba081 crossref_primary_10_1103_PhysRevMaterials_2_103805 crossref_primary_10_1103_PhysRevMaterials_2_124603 crossref_primary_10_1038_s41597_023_02501_8 crossref_primary_10_1016_j_jmst_2020_01_067 crossref_primary_10_1002_adfm_202110748 crossref_primary_10_1021_acsami_9b13220 crossref_primary_10_1021_acsaem_0c00825 crossref_primary_10_1103_PhysRevMaterials_1_045406 crossref_primary_10_1016_j_cpc_2020_107635 crossref_primary_10_3390_computation6040063 crossref_primary_10_1016_j_commatsci_2023_112439 crossref_primary_10_1002_wcms_1421 crossref_primary_10_1002_wcms_1663 crossref_primary_10_1088_1361_648X_aa8f79 crossref_primary_10_1007_s10822_017_0031_8 crossref_primary_10_1002_wcms_1540 crossref_primary_10_1021_acscentsci_0c00988 crossref_primary_10_1103_PhysRevLett_131_168001 crossref_primary_10_1016_j_mser_2021_100645 crossref_primary_10_1002_adem_201600688 crossref_primary_10_1038_s41597_021_00885_z crossref_primary_10_1103_PhysRevMaterials_2_065405 crossref_primary_10_1021_acs_chemrev_1c00347 crossref_primary_10_1039_D0CE00299B crossref_primary_10_1016_j_commatsci_2018_03_029 crossref_primary_10_1088_1361_648X_ad2d45 crossref_primary_10_3390_mi12091002 crossref_primary_10_1038_s41597_023_02477_5 crossref_primary_10_7566_JPSJ_94_044703 crossref_primary_10_1038_s41524_018_0127_2 crossref_primary_10_1063_5_0155887 crossref_primary_10_1557_jmr_2016_80 crossref_primary_10_1038_s41524_022_00730_w crossref_primary_10_1088_1361_6528_abcf6d crossref_primary_10_1103_PhysRevB_102_024106 crossref_primary_10_1063_5_0003256 crossref_primary_10_1021_acs_nanolett_7b01202 crossref_primary_10_1038_s41524_023_01146_w crossref_primary_10_1038_s41524_022_00786_8 crossref_primary_10_1038_s41557_021_00678_2 crossref_primary_10_1016_j_matre_2021_100047 crossref_primary_10_1177_20966083221084142 crossref_primary_10_3390_molecules28114337 crossref_primary_10_1016_j_compstruct_2025_118980 crossref_primary_10_1016_j_ijhydene_2024_07_400 crossref_primary_10_21105_joss_01844 crossref_primary_10_1038_s41597_024_03821_z crossref_primary_10_1039_D2SC01254E crossref_primary_10_1038_s41578_018_0005_z crossref_primary_10_1016_j_commatsci_2020_109858 crossref_primary_10_1016_j_cpc_2023_108896 crossref_primary_10_7566_JPSJ_92_012001 crossref_primary_10_1007_s11837_016_2001_3 crossref_primary_10_1038_s43588_022_00349_3 crossref_primary_10_1021_acs_jcim_8b00977 crossref_primary_10_1088_2516_1075_abbb25 crossref_primary_10_1039_C8SC01949E crossref_primary_10_1142_S2010135X16500119 crossref_primary_10_1016_j_commatsci_2017_07_030 crossref_primary_10_1016_j_cpc_2020_107206 crossref_primary_10_1016_j_mtcomm_2022_104900 crossref_primary_10_1103_PhysRevMaterials_7_094202 crossref_primary_10_1016_j_cpc_2020_107450 crossref_primary_10_1038_s41597_020_00637_5 crossref_primary_10_1063_5_0016010 crossref_primary_10_1088_1674_1056_abc0e3 crossref_primary_10_1103_PhysRevMaterials_7_053805 crossref_primary_10_1002_aenm_202102698 crossref_primary_10_1016_j_commatsci_2018_08_006 crossref_primary_10_1038_s42004_024_01344_7 crossref_primary_10_1038_s41598_019_49907_2 crossref_primary_10_1039_C6CP00415F crossref_primary_10_1021_acscatal_3c04463 crossref_primary_10_1103_PhysRevLett_120_117701 crossref_primary_10_1002_jcc_25787 crossref_primary_10_1088_1361_6463_abc2f4 crossref_primary_10_1002_wcms_1489 crossref_primary_10_1016_j_cpc_2022_108596 crossref_primary_10_1021_acs_jctc_9b00586 crossref_primary_10_1039_D4FD00128A crossref_primary_10_1523_ENEURO_0476_23_2024 crossref_primary_10_1016_j_matlet_2021_129836 crossref_primary_10_1103_PhysRevMaterials_8_024201 crossref_primary_10_1557_mrc_2020_2 crossref_primary_10_1038_s41524_020_0312_y crossref_primary_10_1039_D0CP05595F crossref_primary_10_1002_advs_201901606 crossref_primary_10_1016_j_tet_2022_132984 crossref_primary_10_1016_j_surfin_2024_105530 crossref_primary_10_1038_s41524_019_0173_4 crossref_primary_10_1088_2053_1591_aad024 crossref_primary_10_1016_j_commatsci_2018_09_026 crossref_primary_10_1021_acs_chemmater_9b02047 crossref_primary_10_1021_acsnano_4c00484 crossref_primary_10_1039_C9TA09401F crossref_primary_10_1021_acs_jctc_4c01113 crossref_primary_10_1021_jacs_9b05335 crossref_primary_10_1016_j_commatsci_2015_11_047 crossref_primary_10_1021_acs_inorgchem_3c03945 crossref_primary_10_1021_acs_jcim_8b00386 crossref_primary_10_7566_JPSJ_94_031005 crossref_primary_10_1002_adma_201906054 crossref_primary_10_1016_j_cpc_2022_108455 crossref_primary_10_1098_rsta_2018_0147 crossref_primary_10_3389_fenrg_2021_609070 crossref_primary_10_1016_j_actamat_2025_120850 crossref_primary_10_1038_s41524_024_01446_9 crossref_primary_10_1016_j_commatsci_2017_03_055 crossref_primary_10_1016_j_commatsci_2023_112707 crossref_primary_10_1021_acs_iecr_3c01358 crossref_primary_10_1038_s41597_021_00974_z crossref_primary_10_1016_j_commatsci_2018_01_035 crossref_primary_10_1103_PhysRevMaterials_2_013802 crossref_primary_10_1021_acs_iecr_7b00808 crossref_primary_10_1007_s40192_017_0087_2 crossref_primary_10_1016_j_commatsci_2018_01_039 crossref_primary_10_1021_acsami_0c01659 crossref_primary_10_1007_s10853_022_06915_4 crossref_primary_10_1103_PhysRevMaterials_2_013808 crossref_primary_10_1016_j_procs_2016_05_495 crossref_primary_10_1063_5_0149804 crossref_primary_10_1186_s13321_017_0242_y crossref_primary_10_1002_asia_202200203 crossref_primary_10_1039_D0CP04712K crossref_primary_10_1016_j_nanoen_2020_105546 crossref_primary_10_1002_aenm_202102785 crossref_primary_10_1021_jacsau_2c00547 crossref_primary_10_1021_acs_chemmater_3c01629 crossref_primary_10_1021_acs_jcim_9b00384 crossref_primary_10_1021_acs_jcim_8b00393 crossref_primary_10_1063_5_0012901 crossref_primary_10_1063_5_0136526 crossref_primary_10_1021_acsphyschemau_4c00009 crossref_primary_10_1063_5_0184917 crossref_primary_10_1007_s40192_019_00138_3 crossref_primary_10_1016_j_scib_2021_06_011 crossref_primary_10_1007_s10669_023_09905_2 crossref_primary_10_1016_j_commatsci_2022_111302 crossref_primary_10_1063_5_0013826 crossref_primary_10_1063_5_0137642 crossref_primary_10_1016_j_commatsci_2023_112513 crossref_primary_10_1002_advs_202106043 crossref_primary_10_1088_1361_651X_ab7150 crossref_primary_10_1002_inf2_12099 crossref_primary_10_3389_fmats_2022_825043 crossref_primary_10_1016_j_softx_2024_101814 crossref_primary_10_1063_5_0005082 crossref_primary_10_1063_5_0209742 crossref_primary_10_1039_D1SC01018B crossref_primary_10_1002_adma_202104113 crossref_primary_10_1088_2632_2153_acc4a9 crossref_primary_10_1016_j_commatsci_2022_111254 crossref_primary_10_1063_5_0182685 crossref_primary_10_1002_mgea_17 crossref_primary_10_1038_s41598_022_19426_8 crossref_primary_10_1021_acs_jctc_3c00459 crossref_primary_10_1103_PhysRevResearch_6_013140 crossref_primary_10_1002_mgea_11 crossref_primary_10_1002_idm2_12180 crossref_primary_10_1038_npjcompumats_2016_2 crossref_primary_10_1039_D4DD00314D crossref_primary_10_1016_j_commatsci_2018_03_075 crossref_primary_10_1088_2515_7655_ab2060 crossref_primary_10_1016_j_commatsci_2017_01_017 crossref_primary_10_1103_PhysRevMaterials_5_053805 crossref_primary_10_1007_s11431_019_9514_5 crossref_primary_10_1007_s40192_022_00273_4 crossref_primary_10_1103_PhysRevMaterials_5_043803 crossref_primary_10_1103_PhysRevB_99_224414 crossref_primary_10_1002_aenm_201903242 crossref_primary_10_1021_acs_jpclett_0c01061 crossref_primary_10_1103_PhysRevMaterials_5_014006 crossref_primary_10_1021_acs_jctc_0c00374 crossref_primary_10_1039_D4DD00228H crossref_primary_10_1016_j_xcrp_2022_101008 crossref_primary_10_1557_mrc_2016_29 crossref_primary_10_3390_batteries10120431 crossref_primary_10_1038_s42005_021_00549_9 crossref_primary_10_1063_5_0044511 crossref_primary_10_1021_acs_jpcb_3c07187 crossref_primary_10_1038_sdata_2018_65 crossref_primary_10_1016_j_cpc_2022_108515 crossref_primary_10_1038_s41598_022_20009_w crossref_primary_10_1063_5_0018384 crossref_primary_10_1038_s41524_024_01303_9 crossref_primary_10_1038_s42254_023_00655_3 crossref_primary_10_1103_PhysRevMaterials_4_103601 crossref_primary_10_1002_adfm_202104696 crossref_primary_10_1039_D0CE01260B crossref_primary_10_1063_1_5099204 crossref_primary_10_1063_1_5091842 crossref_primary_10_1016_j_ssi_2020_115226 crossref_primary_10_1063_5_0005077 crossref_primary_10_1039_D4TC04380D crossref_primary_10_1002_aenm_202102638 crossref_primary_10_1103_PhysRevMaterials_3_055404 crossref_primary_10_1021_acs_jced_9b00739 crossref_primary_10_1063_5_0076324 crossref_primary_10_1088_1361_651X_aa834f crossref_primary_10_1103_PhysRevMaterials_2_114010 crossref_primary_10_1088_1361_648X_ac7b01 crossref_primary_10_1080_27660400_2023_2292486 |
| Cites_doi | 10.1088/1749-4699/3/1/015004 10.1016/j.commatsci.2011.02.023 10.1016/j.future.2010.07.005 10.1093/nar/gkr900 10.1002/cplx.20117 10.1038/514550a 10.1109/5992.998641 10.1016/j.cpc.2006.07.020 10.1109/MCSE.2011.37 10.1103/PhysRevB.90.075135 10.1038/nmat3568 10.1107/S1600576714025904 10.1016/j.commatsci.2010.05.010 10.1103/PhysRevB.71.035109 10.1088/0953-8984/23/5/053201 10.1038/46995 10.1016/j.cpc.2007.09.001 10.1021/ci0256541 10.1103/PhysRevLett.82.3296 10.1016/j.commatsci.2013.08.053 10.1093/nar/gkt328 10.1007/s11837-013-0755-4 10.1186/1758-2946-3-38 10.1109/MCSE.2007.53 10.1016/j.commatsci.2012.10.028 10.1103/PhysRevLett.104.136403 10.1088/0953-8984/21/39/395502 10.1103/PhysRevLett.91.135503 10.1016/j.commatsci.2012.02.002 10.1109/MCSE.2012.16 10.1016/j.jallcom.2003.08.058 10.1103/PhysRevLett.88.255506 |
| ContentType | Journal Article |
| Copyright | 2015 Elsevier B.V. |
| Copyright_xml | – notice: 2015 Elsevier B.V. |
| DBID | AAYXX CITATION OTOTI |
| DOI | 10.1016/j.commatsci.2015.09.013 |
| DatabaseName | CrossRef OSTI.GOV |
| DatabaseTitle | CrossRef |
| DatabaseTitleList | |
| DeliveryMethod | fulltext_linktorsrc |
| Discipline | Engineering |
| EISSN | 1879-0801 |
| EndPage | 230 |
| ExternalDocumentID | 1397503 10_1016_j_commatsci_2015_09_013 S0927025615005820 |
| GroupedDBID | --K --M .DC .~1 0R~ 1B1 1~. 1~5 29F 4.4 457 4G. 5GY 5VS 7-5 71M 8P~ 9JN AABXZ AACTN AAEDT AAEDW AAEPC AAIAV AAIKJ AAKOC AALRI AAOAW AAQFI AAQXK AAXUO ABFNM ABMAC ABXDB ABXRA ABYKQ ACDAQ ACGFS ACNNM ACRLP ADBBV ADEZE ADMUD AEBSH AECPX AEKER AENEX AEZYN AFKWA AFRZQ AFTJW AGHFR AGUBO AGYEJ AHHHB AHJVU AI. AIEXJ AIKHN AITUG AJBFU AJOXV ALMA_UNASSIGNED_HOLDINGS AMFUW AMRAJ ASPBG AVWKF AXJTR AZFZN BJAXD BKOJK BLXMC CS3 DU5 EBS EFJIC EFLBG EJD EO8 EO9 EP2 EP3 FDB FEDTE FGOYB FIRID FNPLU FYGXN G-2 G-Q GBLVA HLZ HVGLF HZ~ IHE J1W JJJVA KOM LG9 M24 M41 MAGPM MO0 N9A O-L O9- OAUVE OZT P-8 P-9 P2P PC. Q38 R2- RIG RNS ROL RPZ SBC SDF SDG SES SEW SMS SPC SPCBC SPD SSM SST SSZ T5K VH1 WUQ XPP ZMT ~G- AATTM AAXKI AAYWO AAYXX ABJNI ABWVN ACRPL ACVFH ADCNI ADNMO AEIPS AEUPX AFJKZ AFPUW AGCQF AGQPQ AGRNS AIGII AIIUN AKBMS AKRWK AKYEP ANKPU APXCP BNPGV CITATION SSH 6XO AALMO ABPIF ABPTK OTOTI |
| ID | FETCH-LOGICAL-c457t-95595dc1b9559afbe0961bc4e786fe0a0b235d3e53ce61d1f53b5a422a7c83023 |
| IEDL.DBID | .~1 |
| ISSN | 0927-0256 |
| IngestDate | Fri May 19 02:11:07 EDT 2023 Tue Jul 01 00:38:05 EDT 2025 Thu Apr 24 23:03:01 EDT 2025 Fri Feb 23 02:19:07 EST 2024 |
| IsDoiOpenAccess | false |
| IsOpenAccess | true |
| IsPeerReviewed | true |
| IsScholarly | true |
| Issue | C |
| Keywords | High-throughput Directed acyclic graph Provenance Reproducibility Scientific workflow Materials database |
| Language | English |
| LinkModel | DirectLink |
| MergedId | FETCHMERGED-LOGICAL-c457t-95595dc1b9559afbe0961bc4e786fe0a0b235d3e53ce61d1f53b5a422a7c83023 |
| Notes | USDOE AC05-00OR22725 |
| OpenAccessLink | https://infoscience.epfl.ch/handle/20.500.14299/123859 |
| PageCount | 13 |
| ParticipantIDs | osti_scitechconnect_1397503 crossref_primary_10_1016_j_commatsci_2015_09_013 crossref_citationtrail_10_1016_j_commatsci_2015_09_013 elsevier_sciencedirect_doi_10_1016_j_commatsci_2015_09_013 |
| ProviderPackageCode | CITATION AAYXX |
| PublicationCentury | 2000 |
| PublicationDate | January 2016 2016-01-00 2016-01-01 |
| PublicationDateYYYYMMDD | 2016-01-01 |
| PublicationDate_xml | – month: 01 year: 2016 text: January 2016 |
| PublicationDecade | 2010 |
| PublicationPlace | Netherlands |
| PublicationPlace_xml | – name: Netherlands |
| PublicationTitle | Computational materials science |
| PublicationYear | 2016 |
| Publisher | Elsevier B.V Elsevier |
| Publisher_xml | – name: Elsevier B.V – name: Elsevier |
| References | Landis, Hummelshøj, Nestorov, Greeley, Dułak, Bligaard, Nørskov, Jacobsen (b0065) 2012; 14 Gražulis, Merkys, Vaitkus, Okulič-Kazarinas (b0300) 2015; 48 Adams, de Castro, Echenique, Estrada, Hanwell, Murray-Rust, Sherwood, Thomas, Townsend (b0055) 2011; 3 Giannozzi, Baroni, Bonini, Calandra, Car, Cavazzoni, Ceresoli, Chiarotti, Cococcioni, Dabo, Corso, de Gironcoli, Fabris, Fratesi, Gebauer, Gerstmann, Gougoussis, Kokalj, Lazzeri, Martin-Samos, Marzari, Mauri, Mazzarello, Paolini, Pasquarello, Paulatto, Sbraccia, Scandolo, Sclauzero, Seitsonen, Smogunov, Umari, Wentzcovitch (b0295) 2009; 21 Bahn, Jacobsen (b0105) 2002; 4 Setyawan, Curtarolo (b0220) 2010; 49 Murray-Rust, Rzepa (b0115) 2003; 43 Franceschetti, Zunger (b0010) 1999; 402 Moreau, Clifford, Freire, Futrelle, Gil, Groth, Kwasnikowska, Miles, Missier, Myers, Plale, Simmhan, Stephan, den Bussche (b0180) 2011; 27 Garrity, Bennett, Rabe, Vanderbilt (b0320) 2014; 81 Marzari, Vanderbilt, De Vita, Payne (b0325) 1999; 82 Villars, Berndt, Brandenburg, Cenzual, Daams, Hulliger, Massalski, Okamoto, Osaki, Prince, Putz, Iwata (b0030) 2004; 367 Yuan, Gygi (b0045) 2010; 3 Zarkevich (b0035) 2006; 11 Borghi, Ferretti, Nguyen, Dabo, Marzari (b0330) 2014; 90 Curtarolo, Morgan, Persson, Rodgers, Ceder (b0020) 2003; 91 Ong, Richards, Jain, Hautier, Kocher, Cholia, Gunter, Chevrier, Persson, Ceder (b0110) 2013; 68 Wolstencroft, Haines, Fellows, Williams, Withers, Owen, Soiland-Reyes, Dunlop, Nenadic, Fisher, Bhagat, Belhajjame, Bacall, Hardisty, Nieva de la Hidalga, Balcazar Vargas, Sufi, Goble (b0260) 2013; 41 van der Walt, Colbert, Varoquaux (b0215) 2011; 13 Van Noorden, Maher, Nuzzo (b0005) 2014; 514 Jóhannesson, Bligaard, Ruban, Skriver, Jacobsen, Nørskov (b0015) 2002; 88 Saal, Kirklin, Aykol, Meredig, Wolverton (b0070) 2013; 65 Dong, Libkin, Su, Wong (b0205) 1999; 5 Gražulis, Daškevič, Merkys, Chateigner, Lutterotti, Quirós, Serebryanaya, Moeck, Downs, Le Bail (b0230) 2012; 40 Bartók, Payne, Kondor, Csányi (b0265) 2010; 104 Glass, Oganov, Hansen (b0270) 2006; 175 . E. Kucukbenli, M. Monni, B. Adetunji, X. Ge, G.A. Adebayo, N. Marzari, S. de Gironcoli, A. Dal Corso, (2014). arXiv Jain, Hautier, Moore, Ping Ong, Fischer, Mueller, Persson, Ceder (b0050) 2011; 50 Curtarolo, Setyawan, Wang, Xue, Yang, Taylor, Nelson, Hart, Sanvito, Buongiorno-Nardelli, Mingo, Levy (b0060) 2012; 58 Mortensen, Hansen, Jacobsen (b0305) 2005; 71 P. Tröger, H. Rajic, A. Haas,, P. Domagalski, in: Proceedings of the Seventh IEEE International Symposium on Cluster Computing and the Grid (CCGrid 2007), Rio de Janeiro, Brazil, pp. 619–626. da Silveira, da Silva, Wentzcovitch (b0040) 2008; 178 Pickard, Needs (b0275) 2011; 23 Curtarolo, Hart, Nardelli, Mingo, Sanvito, Levy (b0025) 2013; 12 Pérez, Granger (b0235) 2007; 9 10.1016/j.commatsci.2015.09.013_b0120 10.1016/j.commatsci.2015.09.013_b0285 10.1016/j.commatsci.2015.09.013_b0240 10.1016/j.commatsci.2015.09.013_b0085 10.1016/j.commatsci.2015.09.013_b0160 10.1016/j.commatsci.2015.09.013_b0280 10.1016/j.commatsci.2015.09.013_b0080 10.1016/j.commatsci.2015.09.013_b0125 Moreau (10.1016/j.commatsci.2015.09.013_b0180) 2011; 27 Wolstencroft (10.1016/j.commatsci.2015.09.013_b0260) 2013; 41 Marzari (10.1016/j.commatsci.2015.09.013_b0325) 1999; 82 10.1016/j.commatsci.2015.09.013_b0245 10.1016/j.commatsci.2015.09.013_b0200 10.1016/j.commatsci.2015.09.013_b0165 Curtarolo (10.1016/j.commatsci.2015.09.013_b0020) 2003; 91 Adams (10.1016/j.commatsci.2015.09.013_b0055) 2011; 3 Mortensen (10.1016/j.commatsci.2015.09.013_b0305) 2005; 71 10.1016/j.commatsci.2015.09.013_b0090 Bahn (10.1016/j.commatsci.2015.09.013_b0105) 2002; 4 Jain (10.1016/j.commatsci.2015.09.013_b0050) 2011; 50 Setyawan (10.1016/j.commatsci.2015.09.013_b0220) 2010; 49 10.1016/j.commatsci.2015.09.013_b0175 10.1016/j.commatsci.2015.09.013_b0130 10.1016/j.commatsci.2015.09.013_b0250 10.1016/j.commatsci.2015.09.013_b0095 van der Walt (10.1016/j.commatsci.2015.09.013_b0215) 2011; 13 10.1016/j.commatsci.2015.09.013_b0170 Jóhannesson (10.1016/j.commatsci.2015.09.013_b0015) 2002; 88 da Silveira (10.1016/j.commatsci.2015.09.013_b0040) 2008; 178 10.1016/j.commatsci.2015.09.013_b0290 Yuan (10.1016/j.commatsci.2015.09.013_b0045) 2010; 3 Glass (10.1016/j.commatsci.2015.09.013_b0270) 2006; 175 Bartók (10.1016/j.commatsci.2015.09.013_b0265) 2010; 104 10.1016/j.commatsci.2015.09.013_b0335 Villars (10.1016/j.commatsci.2015.09.013_b0030) 2004; 367 Curtarolo (10.1016/j.commatsci.2015.09.013_b0060) 2012; 58 Zarkevich (10.1016/j.commatsci.2015.09.013_b0035) 2006; 11 10.1016/j.commatsci.2015.09.013_b0135 10.1016/j.commatsci.2015.09.013_b0255 10.1016/j.commatsci.2015.09.013_b0210 Van Noorden (10.1016/j.commatsci.2015.09.013_b0005) 2014; 514 Franceschetti (10.1016/j.commatsci.2015.09.013_b0010) 1999; 402 Ong (10.1016/j.commatsci.2015.09.013_b0110) 2013; 68 Giannozzi (10.1016/j.commatsci.2015.09.013_b0295) 2009; 21 Gražulis (10.1016/j.commatsci.2015.09.013_b0300) 2015; 48 Landis (10.1016/j.commatsci.2015.09.013_b0065) 2012; 14 Borghi (10.1016/j.commatsci.2015.09.013_b0330) 2014; 90 Gražulis (10.1016/j.commatsci.2015.09.013_b0230) 2012; 40 10.1016/j.commatsci.2015.09.013_b0340 10.1016/j.commatsci.2015.09.013_b0185 Murray-Rust (10.1016/j.commatsci.2015.09.013_b0115) 2003; 43 10.1016/j.commatsci.2015.09.013_b0140 Garrity (10.1016/j.commatsci.2015.09.013_b0320) 2014; 81 10.1016/j.commatsci.2015.09.013_b0225 10.1016/j.commatsci.2015.09.013_b0345 Curtarolo (10.1016/j.commatsci.2015.09.013_b0025) 2013; 12 10.1016/j.commatsci.2015.09.013_b0145 10.1016/j.commatsci.2015.09.013_b0100 Saal (10.1016/j.commatsci.2015.09.013_b0070) 2013; 65 Dong (10.1016/j.commatsci.2015.09.013_b0205) 1999; 5 10.1016/j.commatsci.2015.09.013_b0075 10.1016/j.commatsci.2015.09.013_b0195 10.1016/j.commatsci.2015.09.013_b0150 10.1016/j.commatsci.2015.09.013_b0190 Pérez (10.1016/j.commatsci.2015.09.013_b0235) 2007; 9 10.1016/j.commatsci.2015.09.013_b0315 10.1016/j.commatsci.2015.09.013_b0310 10.1016/j.commatsci.2015.09.013_b0155 Pickard (10.1016/j.commatsci.2015.09.013_b0275) 2011; 23 |
| References_xml | – volume: 4 start-page: 56 year: 2002 end-page: 66 ident: b0105 publication-title: Comput. Sci. Eng. – volume: 9 start-page: 21 year: 2007 end-page: 29 ident: b0235 publication-title: Comput. Sci. Eng. – volume: 23 start-page: 053201 year: 2011 ident: b0275 publication-title: J. Phys. Condens. Matter. – volume: 58 start-page: 227 year: 2012 end-page: 235 ident: b0060 publication-title: Comput. Mater. Sci. – volume: 104 start-page: 136403 year: 2010 ident: b0265 publication-title: Phys. Rev. Lett. – volume: 11 start-page: 36 year: 2006 end-page: 42 ident: b0035 publication-title: Complexity – volume: 14 start-page: 51 year: 2012 end-page: 57 ident: b0065 publication-title: Comput. Sci. Eng. – volume: 68 start-page: 314 year: 2013 end-page: 319 ident: b0110 publication-title: Comput. Mater. Sci. – reference: E. Kucukbenli, M. Monni, B. Adetunji, X. Ge, G.A. Adebayo, N. Marzari, S. de Gironcoli, A. Dal Corso, (2014). arXiv: – volume: 175 start-page: 713 year: 2006 end-page: 720 ident: b0270 publication-title: Comput. Phys. Commun. – volume: 3 start-page: 015004 year: 2010 ident: b0045 publication-title: Comput. Sci. Discov. – volume: 40 start-page: D420 year: 2012 end-page: D427 ident: b0230 publication-title: Nucleic Acids Res. – volume: 81 start-page: 446 year: 2014 end-page: 452 ident: b0320 publication-title: Comput. Mater. Sci. – volume: 88 start-page: 255506 year: 2002 ident: b0015 publication-title: Phys. Rev. Lett. – volume: 178 start-page: 186 year: 2008 end-page: 198 ident: b0040 publication-title: Comput. Phys. Commun. – volume: 13 start-page: 22 year: 2011 ident: b0215 publication-title: Comput. Sci. Eng. – volume: 71 start-page: 035109 year: 2005 ident: b0305 publication-title: Phys. Rev. B – volume: 50 start-page: 2295 year: 2011 end-page: 2310 ident: b0050 publication-title: Comput. Mater. Sci. – volume: 514 start-page: 550 year: 2014 ident: b0005 publication-title: Nature – volume: 3 start-page: 38 year: 2011 ident: b0055 publication-title: J. Cheminformatics – volume: 65 start-page: 1501 year: 2013 end-page: 1509 ident: b0070 publication-title: JOM – volume: 49 start-page: 299 year: 2010 end-page: 312 ident: b0220 publication-title: Comput. Mater. Sci. – volume: 43 start-page: 757 year: 2003 end-page: 772 ident: b0115 publication-title: J. Chem. Inf. Comput. Sci. – volume: 48 start-page: 85 year: 2015 end-page: 91 ident: b0300 publication-title: J. Appl. Cryst. – volume: 91 start-page: 135503 year: 2003 ident: b0020 publication-title: Phys. Rev. Lett. – volume: 12 start-page: 191 year: 2013 end-page: 201 ident: b0025 publication-title: Nat. Mater. – volume: 367 start-page: 293 year: 2004 end-page: 297 ident: b0030 publication-title: J. Alloys Compd. – reference: P. Tröger, H. Rajic, A. Haas,, P. Domagalski, in: Proceedings of the Seventh IEEE International Symposium on Cluster Computing and the Grid (CCGrid 2007), Rio de Janeiro, Brazil, pp. 619–626. < – volume: 21 start-page: 395502 year: 2009 ident: b0295 publication-title: J. Phys. Condens. Matter. – volume: 82 start-page: 3296 year: 1999 end-page: 3299 ident: b0325 publication-title: Phys. Rev. Lett. – reference: >. – volume: 41 start-page: W557 year: 2013 end-page: W561 ident: b0260 publication-title: Nucleic Acids Res. – volume: 27 start-page: 743 year: 2011 end-page: 756 ident: b0180 publication-title: Future Gener. Comput. Syst. – reference: . – volume: 90 start-page: 075135 year: 2014 ident: b0330 publication-title: Phys. Rev. B – volume: 5 start-page: 46 year: 1999 end-page: 78 ident: b0205 publication-title: Int. J. Inf. Technol. – volume: 402 start-page: 60 year: 1999 end-page: 63 ident: b0010 publication-title: Nature – volume: 3 start-page: 015004 year: 2010 ident: 10.1016/j.commatsci.2015.09.013_b0045 publication-title: Comput. Sci. Discov. doi: 10.1088/1749-4699/3/1/015004 – volume: 50 start-page: 2295 year: 2011 ident: 10.1016/j.commatsci.2015.09.013_b0050 publication-title: Comput. Mater. Sci. doi: 10.1016/j.commatsci.2011.02.023 – volume: 27 start-page: 743 year: 2011 ident: 10.1016/j.commatsci.2015.09.013_b0180 publication-title: Future Gener. Comput. Syst. doi: 10.1016/j.future.2010.07.005 – volume: 40 start-page: D420 year: 2012 ident: 10.1016/j.commatsci.2015.09.013_b0230 publication-title: Nucleic Acids Res. doi: 10.1093/nar/gkr900 – ident: 10.1016/j.commatsci.2015.09.013_b0125 – ident: 10.1016/j.commatsci.2015.09.013_b0160 – ident: 10.1016/j.commatsci.2015.09.013_b0225 – volume: 11 start-page: 36 year: 2006 ident: 10.1016/j.commatsci.2015.09.013_b0035 publication-title: Complexity doi: 10.1002/cplx.20117 – volume: 514 start-page: 550 year: 2014 ident: 10.1016/j.commatsci.2015.09.013_b0005 publication-title: Nature doi: 10.1038/514550a – ident: 10.1016/j.commatsci.2015.09.013_b0145 – ident: 10.1016/j.commatsci.2015.09.013_b0315 – ident: 10.1016/j.commatsci.2015.09.013_b0150 – ident: 10.1016/j.commatsci.2015.09.013_b0135 – volume: 4 start-page: 56 year: 2002 ident: 10.1016/j.commatsci.2015.09.013_b0105 publication-title: Comput. Sci. Eng. doi: 10.1109/5992.998641 – ident: 10.1016/j.commatsci.2015.09.013_b0240 – volume: 175 start-page: 713 year: 2006 ident: 10.1016/j.commatsci.2015.09.013_b0270 publication-title: Comput. Phys. Commun. doi: 10.1016/j.cpc.2006.07.020 – volume: 13 start-page: 22 year: 2011 ident: 10.1016/j.commatsci.2015.09.013_b0215 publication-title: Comput. Sci. Eng. doi: 10.1109/MCSE.2011.37 – ident: 10.1016/j.commatsci.2015.09.013_b0210 – ident: 10.1016/j.commatsci.2015.09.013_b0340 – volume: 90 start-page: 075135 year: 2014 ident: 10.1016/j.commatsci.2015.09.013_b0330 publication-title: Phys. Rev. B doi: 10.1103/PhysRevB.90.075135 – volume: 12 start-page: 191 year: 2013 ident: 10.1016/j.commatsci.2015.09.013_b0025 publication-title: Nat. Mater. doi: 10.1038/nmat3568 – ident: 10.1016/j.commatsci.2015.09.013_b0170 – ident: 10.1016/j.commatsci.2015.09.013_b0195 – ident: 10.1016/j.commatsci.2015.09.013_b0075 – volume: 48 start-page: 85 year: 2015 ident: 10.1016/j.commatsci.2015.09.013_b0300 publication-title: J. Appl. Cryst. doi: 10.1107/S1600576714025904 – volume: 49 start-page: 299 year: 2010 ident: 10.1016/j.commatsci.2015.09.013_b0220 publication-title: Comput. Mater. Sci. doi: 10.1016/j.commatsci.2010.05.010 – ident: 10.1016/j.commatsci.2015.09.013_b0245 – volume: 71 start-page: 035109 year: 2005 ident: 10.1016/j.commatsci.2015.09.013_b0305 publication-title: Phys. Rev. B doi: 10.1103/PhysRevB.71.035109 – ident: 10.1016/j.commatsci.2015.09.013_b0095 – ident: 10.1016/j.commatsci.2015.09.013_b0345 – volume: 23 start-page: 053201 year: 2011 ident: 10.1016/j.commatsci.2015.09.013_b0275 publication-title: J. Phys. Condens. Matter. doi: 10.1088/0953-8984/23/5/053201 – volume: 402 start-page: 60 year: 1999 ident: 10.1016/j.commatsci.2015.09.013_b0010 publication-title: Nature doi: 10.1038/46995 – ident: 10.1016/j.commatsci.2015.09.013_b0175 – volume: 178 start-page: 186 year: 2008 ident: 10.1016/j.commatsci.2015.09.013_b0040 publication-title: Comput. Phys. Commun. doi: 10.1016/j.cpc.2007.09.001 – volume: 43 start-page: 757 year: 2003 ident: 10.1016/j.commatsci.2015.09.013_b0115 publication-title: J. Chem. Inf. Comput. Sci. doi: 10.1021/ci0256541 – ident: 10.1016/j.commatsci.2015.09.013_b0100 – ident: 10.1016/j.commatsci.2015.09.013_b0255 – volume: 82 start-page: 3296 year: 1999 ident: 10.1016/j.commatsci.2015.09.013_b0325 publication-title: Phys. Rev. Lett. doi: 10.1103/PhysRevLett.82.3296 – volume: 81 start-page: 446 year: 2014 ident: 10.1016/j.commatsci.2015.09.013_b0320 publication-title: Comput. Mater. Sci. doi: 10.1016/j.commatsci.2013.08.053 – ident: 10.1016/j.commatsci.2015.09.013_b0290 – volume: 41 start-page: W557 year: 2013 ident: 10.1016/j.commatsci.2015.09.013_b0260 publication-title: Nucleic Acids Res. doi: 10.1093/nar/gkt328 – volume: 65 start-page: 1501 year: 2013 ident: 10.1016/j.commatsci.2015.09.013_b0070 publication-title: JOM doi: 10.1007/s11837-013-0755-4 – ident: 10.1016/j.commatsci.2015.09.013_b0190 – ident: 10.1016/j.commatsci.2015.09.013_b0200 – volume: 3 start-page: 38 year: 2011 ident: 10.1016/j.commatsci.2015.09.013_b0055 publication-title: J. Cheminformatics doi: 10.1186/1758-2946-3-38 – ident: 10.1016/j.commatsci.2015.09.013_b0085 – ident: 10.1016/j.commatsci.2015.09.013_b0185 – volume: 9 start-page: 21 year: 2007 ident: 10.1016/j.commatsci.2015.09.013_b0235 publication-title: Comput. Sci. Eng. doi: 10.1109/MCSE.2007.53 – ident: 10.1016/j.commatsci.2015.09.013_b0280 – volume: 68 start-page: 314 year: 2013 ident: 10.1016/j.commatsci.2015.09.013_b0110 publication-title: Comput. Mater. Sci. doi: 10.1016/j.commatsci.2012.10.028 – ident: 10.1016/j.commatsci.2015.09.013_b0130 – ident: 10.1016/j.commatsci.2015.09.013_b0155 – ident: 10.1016/j.commatsci.2015.09.013_b0285 – volume: 104 start-page: 136403 year: 2010 ident: 10.1016/j.commatsci.2015.09.013_b0265 publication-title: Phys. Rev. Lett. doi: 10.1103/PhysRevLett.104.136403 – volume: 21 start-page: 395502 year: 2009 ident: 10.1016/j.commatsci.2015.09.013_b0295 publication-title: J. Phys. Condens. Matter. doi: 10.1088/0953-8984/21/39/395502 – ident: 10.1016/j.commatsci.2015.09.013_b0140 – volume: 91 start-page: 135503 year: 2003 ident: 10.1016/j.commatsci.2015.09.013_b0020 publication-title: Phys. Rev. Lett. doi: 10.1103/PhysRevLett.91.135503 – volume: 58 start-page: 227 year: 2012 ident: 10.1016/j.commatsci.2015.09.013_b0060 publication-title: Comput. Mater. Sci. doi: 10.1016/j.commatsci.2012.02.002 – volume: 14 start-page: 51 year: 2012 ident: 10.1016/j.commatsci.2015.09.013_b0065 publication-title: Comput. Sci. Eng. doi: 10.1109/MCSE.2012.16 – ident: 10.1016/j.commatsci.2015.09.013_b0120 – volume: 5 start-page: 46 year: 1999 ident: 10.1016/j.commatsci.2015.09.013_b0205 publication-title: Int. J. Inf. Technol. – ident: 10.1016/j.commatsci.2015.09.013_b0250 – ident: 10.1016/j.commatsci.2015.09.013_b0165 – ident: 10.1016/j.commatsci.2015.09.013_b0335 – volume: 367 start-page: 293 year: 2004 ident: 10.1016/j.commatsci.2015.09.013_b0030 publication-title: J. Alloys Compd. doi: 10.1016/j.jallcom.2003.08.058 – ident: 10.1016/j.commatsci.2015.09.013_b0080 – volume: 88 start-page: 255506 year: 2002 ident: 10.1016/j.commatsci.2015.09.013_b0015 publication-title: Phys. Rev. Lett. doi: 10.1103/PhysRevLett.88.255506 – ident: 10.1016/j.commatsci.2015.09.013_b0310 – ident: 10.1016/j.commatsci.2015.09.013_b0090 |
| SSID | ssj0016982 |
| Score | 2.6202164 |
| Snippet | [Display omitted]
Computational science has seen in the last decades a spectacular rise in the scope, breadth, and depth of its efforts. Notwithstanding this... |
| SourceID | osti crossref elsevier |
| SourceType | Open Access Repository Enrichment Source Index Database Publisher |
| StartPage | 218 |
| SubjectTerms | Directed acyclic graph High-throughput Materials database Provenance Reproducibility Scientific workflow |
| Title | AiiDA: automated interactive infrastructure and database for computational science |
| URI | https://dx.doi.org/10.1016/j.commatsci.2015.09.013 https://www.osti.gov/biblio/1397503 |
| Volume | 111 |
| hasFullText | 1 |
| inHoldings | 1 |
| isFullTextHit | |
| isPrint | |
| link | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwpV1LT8JAEN4QvOjB-IyIkj14rfSx21JuDUpQIweVhNtmX01qDBACHv3tzrRbAgfDwVvb7Gyb2e18k8033xByp0wPkoSQe6h15TElU0_Z2HpJbsMwB4i2DAucX8fxaMKep3zaIIO6FgZplS72VzG9jNbuSdd5s7soiu67n2ItFUdFc58DkGEFO0twl9__bGgeQZyWDaNwsIejdzheMDfkhTA7crx4KXgaRH8hVHMOP90W-AxPyLHLGmlWfdgpadjZGTna0hI8J29ZUTxkfSrXqzm8zRqKShBlDdS3het8KSut2PXSUjkzFLmhiGEU0laqy-YO7mCQOkdckMnw8WMw8lzDBE8znqw8VJPjRgcKL2SuLPZzUZrZpBfn1pe-CiNuIssjbePABDmPFJcsDGWiUQcsuiTN2XxmrwjlQaR7MjVKMs0CAK1YG99onRgAdWtYi8S1k4R2auLY1OJL1LSxT7HxrkDvCj8V4N0W8TeGi0pQY79Jv14FsbM3BIT9_cZtXDc0RFVcjfQhsMTEl_vR9X-mbpNDuHMHMjekCYtobyFFWalOuQc75CB7ehmNfwECwego |
| linkProvider | Elsevier |
| linkToHtml | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwpV1LT8JAEJ5oPagH4zMiPvbgtaGP3ZZyIyhBBQ4-Em-bfTXBGCAE_P3OlIXIwXjwtmk7u83Mdr7JduYbgFttmxgkJCIkrquQa1WE2mUuzEuXJCVCtONU4DwYZr03_vgu3regs6qFobRK7_uXPr3y1v5Kw2uzMR2NGi9RQbVUghjNI4FAtg07xE4lAthpPzz1huufCVlR9Yyi50MS2EjzwukxNMQFKM1LVJyncfobSAUT_O5-4E_3EA584Mjay3c7gi03Pob9H3SCJ_DcHo3u2i2mFvMJruYsIzKIqgzqy-G4nKklXexi5pgaW0bpoQRjDCNXZqr-Dv5skHldnMJb9_610wt9z4TQcJHPQyKUE9bEmgaq1I5aumjDXd7MShepSCepsKkTqXFZbONSpFooniQqN0QFlp5BMJ6M3TkwEaemqQqrFTc8RtzKjI2sMblFXHeW1yBbKUkaTyhOfS0-5Spz7EOutStJuzIqJGq3BtFacLrk1PhbpLWygtzYHhI9_9_CdbIbCRIxrqEMIpSk2FdE6cV_pr6B3d7roC_7D8OnOuzhHX8-cwkBGtRdYcQy19d-R34D-ADq2Q |
| openUrl | ctx_ver=Z39.88-2004&ctx_enc=info%3Aofi%2Fenc%3AUTF-8&rfr_id=info%3Asid%2Fsummon.serialssolutions.com&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.atitle=AiiDA%3A+automated+interactive+infrastructure+and+database+for+computational+science&rft.jtitle=Computational+materials+science&rft.au=Pizzi%2C+Giovanni&rft.au=Cepellotti%2C+Andrea&rft.au=Sabatini%2C+Riccardo&rft.au=Marzari%2C+Nicola&rft.date=2016-01-01&rft.issn=0927-0256&rft.volume=111&rft.spage=218&rft.epage=230&rft_id=info:doi/10.1016%2Fj.commatsci.2015.09.013&rft.externalDBID=n%2Fa&rft.externalDocID=10_1016_j_commatsci_2015_09_013 |
| thumbnail_l | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/lc.gif&issn=0927-0256&client=summon |
| thumbnail_m | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/mc.gif&issn=0927-0256&client=summon |
| thumbnail_s | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/sc.gif&issn=0927-0256&client=summon |