AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations
Curtarolo, Stefano, Setyawan, Wahyu, Wang, Shidong, Xue, Junkai, Yang, Kesong, Taylor, Richard H., Nelson, Lance J., Hart, Gus L.W., Sanvito, Stefano, Buongiorno-Nardelli, Marco, Mingo, Natalio, Levy, Ohad
Published in Computational materials science (01.06.2012)
Published in Computational materials science (01.06.2012)
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Journal Article
A computational high-throughput search for new ternary superalloys
Nyshadham, Chandramouli, Oses, Corey, Hansen, Jacob E., Takeuchi, Ichiro, Curtarolo, Stefano, Hart, Gus L.W.
Published in Acta materialia (01.01.2017)
Published in Acta materialia (01.01.2017)
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Journal Article
AFLOW: An automatic framework for high-throughput materials discovery
Curtarolo, Stefano, Setyawan, Wahyu, Hart, Gus L.W., Jahnatek, Michal, Chepulskii, Roman V., Taylor, Richard H., Wang, Shidong, Xue, Junkai, Yang, Kesong, Levy, Ohad, Mehl, Michael J., Stokes, Harold T., Demchenko, Denis O., Morgan, Dane
Published in Computational materials science (01.06.2012)
Published in Computational materials science (01.06.2012)
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Journal Article
Machine learning for alloys
Hart, Gus L. W., Mueller, Tim, Toher, Cormac, Curtarolo, Stefano
Published in Nature reviews. Materials (01.08.2021)
Published in Nature reviews. Materials (01.08.2021)
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Journal Article
Grain boundary solute segregation across the 5D space of crystallographic character
Serafin, Lydia Harris, Cluff, Ethan R., Hart, Gus L.W., Homer, Eric R.
Published in Acta materialia (01.10.2024)
Published in Acta materialia (01.10.2024)
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Journal Article
Examination of computed aluminum grain boundary structures and energies that span the 5D space of crystallographic character
Homer, Eric R., Hart, Gus L.W., Braxton Owens, C., Hensley, Derek M., Spendlove, Jay C., Serafin, Lydia Harris
Published in Acta materialia (01.08.2022)
Published in Acta materialia (01.08.2022)
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Journal Article
The high-throughput highway to computational materials design
Curtarolo, Stefano, Hart, Gus L. W., Nardelli, Marco Buongiorno, Mingo, Natalio, Sanvito, Stefano, Levy, Ohad
Published in Nature materials (01.03.2013)
Published in Nature materials (01.03.2013)
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Journal Article
The AFLOW Library of Crystallographic Prototypes: Part 3
Hicks, David, Mehl, Michael J., Esters, Marco, Oses, Corey, Levy, Ohad, Hart, Gus L.W., Toher, Cormac, Curtarolo, Stefano
Published in Computational materials science (01.11.2021)
Published in Computational materials science (01.11.2021)
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Journal Article
Efficiency of Generalized Regular k-point grids
Morgan, Wiley S., Jorgensen, Jeremy J., Hess, Bret C., Hart, Gus L.W.
Published in Computational materials science (01.10.2018)
Published in Computational materials science (01.10.2018)
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Journal Article
Facet and energy predictions in grain boundaries: Lattice matching and molecular dynamics
Dobrovolski, Bruno, Owens, C. Braxton, Hart, Gus L.W., Homer, Eric R., Runnels, Brandon
Published in Acta materialia (01.08.2024)
Published in Acta materialia (01.08.2024)
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Journal Article
Effectiveness of smearing and tetrahedron methods: best practices in DFT codes
Jorgensen, Jeremy J, Hart, Gus L W
Published in Modelling and simulation in materials science and engineering (01.09.2021)
Published in Modelling and simulation in materials science and engineering (01.09.2021)
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Journal Article
Generating derivative superstructures for systems with high configurational freedom
Morgan, Wiley S., Hart, Gus L.W., Forcade, Rodney W.
Published in Computational materials science (01.08.2017)
Published in Computational materials science (01.08.2017)
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Journal Article
Accelerating training of MLIPs through small-cell training
Meziere, Jason A., Luo, Yu, Xia, Yi, Béland, Laurent Karim, Daymond, Mark R., Hart, Gus L. W.
Published in Journal of materials research (28.12.2023)
Published in Journal of materials research (28.12.2023)
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Journal Article
Tensor-Reduced Atomic Density Representations
Darby, James P, Kovács, Dávid P, Batatia, Ilyes, Caro, Miguel A, Hart, Gus L W, Ortner, Christoph, Csányi, Gábor
Published in Physical review letters (14.07.2023)
Published in Physical review letters (14.07.2023)
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Journal Article
Generating derivative structures at a fixed concentration
Hart, Gus L.W., Nelson, Lance J., Forcade, Rodney W.
Published in Computational materials science (01.06.2012)
Published in Computational materials science (01.06.2012)
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Journal Article