Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows K Mathew, JH Montoya, A Faghaninia, S Dwarakanath, M Aykol, H Tang, ... Computational Materials Science 139, 140-152, 2017 | 270 | 2017 |
Materials design of perovskite solid solutions for thermochemical applications J Vieten, B Bulfin, P Huck, M Horton, D Guban, L Zhu, Y Lu, KA Persson, ... Energy & Environmental Science 12 (4), 1369-1384, 2019 | 127 | 2019 |
Grain boundary properties of elemental metals H Zheng, XG Li, R Tran, C Chen, M Horton, D Winston, KA Persson, ... Acta Materialia 186, 40-49, 2020 | 114 | 2020 |
High-throughput prediction of the ground-state collinear magnetic order of inorganic materials using Density Functional Theory MK Horton, JH Montoya, M Liu, KA Persson npj Computational Materials 5 (1), 2, 2019 | 71 | 2019 |
Assessing local structure motifs using order parameters for motif recognition, interstitial identification, and diffusion path characterization NER Zimmermann, MK Horton, A Jain, M Haranczyk Frontiers in Materials 4, 34, 2017 | 67 | 2017 |
Mg Doping Affects Dislocation Core Structures in GaN SK Rhode, MK Horton, MJ Kappers, S Zhang, CJ Humphreys, RO Dusane, ... Physical review letters 111 (2), 025502, 2013 | 64 | 2013 |
OPTIMADE: an API for exchanging materials data CW Andersen, R Armiento, E Blokhin, GJ Conduit, S Dwaraknath, ... arXiv preprint arXiv:2103.02068, 2021 | 63 | 2021 |
Segregation of In to dislocations in InGaN MK Horton, S Rhode, SL Sahonta, MJ Kappers, SJ Haigh, TJ Pennycook, ... Nano letters 15 (2), 923-930, 2015 | 63 | 2015 |
A Framework for Quantifying Uncertainty in DFT Energy Corrections A Wang, R Kingsbury, M McDermott, M Horton, A Jain, SP Ong, ... ChemRxiv, 2021 | 58 | 2021 |
Carrier localization in the vicinity of dislocations in InGaN FCP Massabuau, P Chen, MK Horton, SL Rhode, CX Ren, TJ O'Hanlon, ... Journal of Applied Physics 121 (1), 013104, 2017 | 54 | 2017 |
propnet: A Knowledge Graph for Materials Science D Mrdjenovich, MK Horton, JH Montoya, CM Legaspi, S Dwaraknath, ... Matter 2 (2), 464-480, 2020 | 45 | 2020 |
High-throughput search for magnetic and topological order in transition metal oxides NC Frey, MK Horton, JM Munro, SM Griffin, KA Persson, VB Shenoy Science advances 6 (50), eabd1076, 2020 | 42 | 2020 |
Benchmarking coordination number prediction algorithms on inorganic crystal structures H Pan, AM Ganose, M Horton, M Aykol, KA Persson, NER Zimmermann, ... Inorganic chemistry 60 (3), 1590-1603, 2021 | 40 | 2021 |
The Materials Project: Accelerating Materials Design Through Theory-Driven Data and Tools A Jain, J Montoya, S Dwaraknath, NER Zimmermann, J Dagdelen, ... Handbook of Materials Modeling: Methods: Theory and Modeling, 1751-1784, 2020 | 40 | 2020 |
The dissociation of the [a+ c] dislocation in GaN PB Hirsch, JG Lozano, S Rhode, MK Horton, MA Moram, S Zhang, ... Philosophical Magazine 93 (28-30), 3925-3938, 2013 | 39 | 2013 |
IrRep: symmetry eigenvalues and irreducible representations of ab initio band structures M Iraola, JL Mañes, B Bradlyn, MK Horton, T Neupert, MG Vergniory, ... Computer Physics Communications 272, 108226, 2022 | 34 | 2022 |
Performance comparison of and SCAN metaGGA density functionals for solid materials via an automated, high-throughput computational workflow R Kingsbury, AS Gupta, CJ Bartel, JM Munro, S Dwaraknath, M Horton, ... Physical Review Materials 6 (1), 013801, 2022 | 34 | 2022 |
High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration AS Rosen, V Fung, P Huck, CT O’Donnell, MK Horton, DG Truhlar, ... npj Computational Materials 8 (1), 1-10, 2022 | 31 | 2022 |
Dislocations in AlGaN: Core Structure, Atom Segregation, and Optical Properties FCP Massabuau, SL Rhode, MK Horton, TJ O’Hanlon, A Kovács, ... Nano Letters 17 (8), 4846-4852, 2017 | 30 | 2017 |
Promises and perils of computational materials databases MK Horton, S Dwaraknath, KA Persson Nature Computational Science 1 (1), 3-5, 2021 | 26 | 2021 |