Machine Learning Interatomic Potentials as Emerging Tools for Materials Science
Deringer, Volker L., Caro, Miguel A., Csányi, Gábor
Published in Advanced materials (Weinheim) (01.11.2019)
Published in Advanced materials (Weinheim) (01.11.2019)
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Journal Article
LOBSTER: Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory
Nelson, Ryky, Ertural, Christina, George, Janine, Deringer, Volker L., Hautier, Geoffroy, Dronskowski, Richard
Published in Journal of computational chemistry (05.08.2020)
Published in Journal of computational chemistry (05.08.2020)
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Journal Article
LOBSTER: A tool to extract chemical bonding from plane-wave based DFT
Maintz, Stefan, Deringer, Volker L., Tchougréeff, Andrei L., Dronskowski, Richard
Published in Journal of computational chemistry (30.04.2016)
Published in Journal of computational chemistry (30.04.2016)
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Journal Article
Data-Driven Learning of Total and Local Energies in Elemental Boron
Deringer, Volker L, Pickard, Chris J, Csányi, Gábor
Published in Physical review letters (13.04.2018)
Published in Physical review letters (13.04.2018)
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Journal Article
A Quantum‐Mechanical Map for Bonding and Properties in Solids
Raty, Jean‐Yves, Schumacher, Mathias, Golub, Pavlo, Deringer, Volker L., Gatti, Carlo, Wuttig, Matthias
Published in Advanced materials (Weinheim) (01.01.2019)
Published in Advanced materials (Weinheim) (01.01.2019)
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Journal Article
Web Resource
Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets
Deringer, Volker L, Tchougréeff, Andrei L, Dronskowski, Richard
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (02.06.2011)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (02.06.2011)
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Journal Article
Origins of structural and electronic transitions in disordered silicon
Deringer, Volker L., Bernstein, Noam, Csányi, Gábor, Ben Mahmoud, Chiheb, Ceriotti, Michele, Wilson, Mark, Drabold, David A., Elliott, Stephen R.
Published in Nature (London) (07.01.2021)
Published in Nature (London) (07.01.2021)
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Journal Article
De novo exploration and self-guided learning of potential-energy surfaces
Bernstein, Noam, Csányi, Gábor, Deringer, Volker L.
Published in npj computational materials (11.10.2019)
Published in npj computational materials (11.10.2019)
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Journal Article
Understanding X‑ray Spectroscopy of Carbonaceous Materials by Combining Experiments, Density Functional Theory, and Machine Learning. Part I: Fingerprint Spectra
Aarva, Anja, Deringer, Volker L, Sainio, Sami, Laurila, Tomi, Caro, Miguel A
Published in Chemistry of materials (26.11.2019)
Published in Chemistry of materials (26.11.2019)
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Journal Article
Realistic Atomistic Structure of Amorphous Silicon from Machine-Learning-Driven Molecular Dynamics
Deringer, Volker L, Bernstein, Noam, Bartók, Albert P, Cliffe, Matthew J, Kerber, Rachel N, Marbella, Lauren E, Grey, Clare P, Elliott, Stephen R, Csányi, Gábor
Published in The journal of physical chemistry letters (07.06.2018)
Published in The journal of physical chemistry letters (07.06.2018)
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Journal Article
Understanding X‑ray Spectroscopy of Carbonaceous Materials by Combining Experiments, Density Functional Theory, and Machine Learning. Part II: Quantitative Fitting of Spectra
Aarva, Anja, Deringer, Volker L, Sainio, Sami, Laurila, Tomi, Caro, Miguel A
Published in Chemistry of materials (26.11.2019)
Published in Chemistry of materials (26.11.2019)
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Journal Article
Microscopic Complexity in Phase-Change Materials and its Role for Applications
Deringer, Volker L., Dronskowski, Richard, Wuttig, Matthias
Published in Advanced functional materials (01.10.2015)
Published in Advanced functional materials (01.10.2015)
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Journal Article
Modelling atomic and nanoscale structure in the silicon–oxygen system through active machine learning
Erhard, Linus C., Rohrer, Jochen, Albe, Karsten, Deringer, Volker L.
Published in Nature communications (02.03.2024)
Published in Nature communications (02.03.2024)
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Journal Article
Quantifying Chemical Structure and Machine‐Learned Atomic Energies in Amorphous and Liquid Silicon
Bernstein, Noam, Bhattarai, Bishal, Csányi, Gábor, Drabold, David A., Elliott, Stephen R., Deringer, Volker L.
Published in Angewandte Chemie International Edition (20.05.2019)
Published in Angewandte Chemie International Edition (20.05.2019)
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Journal Article
Data-driven learning and prediction of inorganic crystal structures
Deringer, Volker L, Proserpio, Davide M, Csányi, Gábor, Pickard, Chris J
Published in Faraday discussions (26.10.2018)
Published in Faraday discussions (26.10.2018)
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Journal Article