GH
Gus L. W. Hart
cond-mat.mtrl-sciphysics.comp-phcs.LGbiophysicscond-mat.mes-hallcond-mat.othercond-mat.stat-mechcs.CVcs.DLeess.IV
On Valency
published · living versionsW_ungzpchk·v1 · currentpublished
How good are universal MLIPs for alloys? A benchmark is only as trustworthy as its controls
with Jacob N. Pursley
1 version
W_f8myuvhp·v1published
Preprints & journals
59 papers in the corpus · 1999–2026How good are universal MLIPs for alloys? A benchmark is only as trustworthy as its controls2610.30641v1 · Gus L. W. Hart, Jacob N. Pursley2026 · 0 citationsarXivon Valency
POPSICLE: Benchmark Datasets for Segmentation and Localization in CryoET2606.10255v1 · Jonathan Schwartz, Utz Heinrich Ermel, C. Braxton Owens et al.2026 · 0 citationsarXiv
IcmX Plug Ejection in L. pneumophila's Type IV Secretion System: Is It Possible?10.64898/2025.11.30.691423v1 · Hamilton, C. J., Bills, S., Stark, B. et al.2025 · 0 citationsbioRxiv
MotorBench: A Cryo-Electron Tomography Dataset of Bacterial Flagellar Motors for Testing Detection Algorithms10.1101/2025.04.23.650258v1 · Owens, C. B., Morse, B. S., Darley, A. J. et al.2025 · 0 citationsbioRxiv
Describe, Transform, Machine Learning: Feature Engineering for Grain Boundaries and Other Variable-Sized Atom Clusters2407.21228v1 · C. Braxton Owens, Nithin Mathew, Tyce W. Olaveson et al.2024 · 27 citationsnpj Computational Materials, vol. 11, art. no. 21, 2025
Grain boundary solute segregation across the 5D space of crystallographic character2405.10566v1 · Lydia Harris Serafin, Ethan R. Cluff, Gus L.W. Hart et al.2024 · 8 citationsActa Materialia, 2025, vol. 283, p. 120448
Optimal Routes to Ultrafast Polarization Reversal in Ferroelectric LiNbO32312.04732v2 · R. Tanner Hardy, Conrad Rosenbrock, Gus L. W. Hart et al.2023 · 0 citationsarXiv
Facet and energy predictions in grain boundaries: lattice matching and molecular dynamics2312.00952v1 · Bruno Dobrovolski, C. Braxton Owens, Gus L. W. Hart et al.2023 · 5 citationsActa Materialia, Volume 274, 1 August 2024, 119962
A Set of Moment Tensor Potentials for Zirconium with Increasing Complexity.37698988 · Luo, Yu, Meziere, Jason A, Samolyuk, German D et al.2026 · 16 citationsJournal of chemical theory and computation. 2023;19(19):6848-6856
Tensor-Reduced Atomic Density Representations.37505943 · Darby, James P, Kovács, Dávid P, Batatia, Ilyes et al.2023 · 42 citationsPhysical review letters. 2023;131(2):028001
Machine Learning Predictions of High-Curie-Temperature Materials2307.06879v1 · Joshua F. Belot, Valentin Taufour, Stefano Sanvito et al.2023 · 19 citationsarXiv
Accelerating Training of MLIPs Through Small-Cell Training2304.01314v2 · Jason A. Meziere, Yu Luo, Yi Zia et al.2023 · 16 citationsarXiv
Relative Grain Boundary Energies from Triple Junction Geometry: Limitations to Assuming the Herring Condition in Nanocrystalline Thin Films2207.02313v2 · Matthew J. Patrick, Gregory S. Rohrer, Ooraphan Chirayutthanasak et al.2022 · 19 citationsActa Materialia, Volume 242, 1 January 2023, 118476
Examination of computed aluminum grain boundary structures and interface energies that span the 5D space of crystallographic character2202.10429v1 · Eric R. Homer, Gus L. W. Hart, C. Braxton Owens et al.2022 · 54 citationsActa Materialia, Volume 234 (2022) 118006
A general algorithm for calculating irreducible Brillouin zones2104.05856v4 · Jeremy J. Jorgensen, John E. Christensen, Tyler J. Jarvis et al.2021 · 11 citationsarXiv
The AFLOW Library of Crystallographic Prototypes: Part 32012.05961v1 · David Hicks, Michael J. Mehl, Marco Esters et al.2020 · 50 citationsComputational Materials Science (2021)
High-Throughput Exploration of Lithium-Alloy Protection Layers for High-Performance Lithium-Metal Batteries.40144561 · Manandhar, Kedar, Ren, Yaoyu, Stasak, Drew et al.2025 · 8 citationsACS applied energy materials. 2020;3(3)
Machine-learned Interatomic Potentials for Alloys and Alloy Phase Diagrams1906.07816v2 · Conrad W. Rosenbrock, Konstantin Gubaev, Alexander V. Shapeev et al.2019 · 148 citationsarXiv
Generalized Regular k-point Grid Generation On The Fly1902.03257v1 · Wiley S. Morgan, John E. Christensen, Parker K. Hamilton et al.2019 · 33 citationsarXiv
Machine-learned multi-system surrogate models for materials prediction1809.09203v2 · Chandramouli Nyshadham, Matthias Rupp, Brayden Bekker et al.2018 · 176 citationsnpj Computational Materials 5.1 (2019): 51
Structural Characterization of Grain Boundaries and Machine Learning of Grain Boundary Energy and Mobility1808.05292v1 · Conrad W. Rosenbrock, Jonathan L. Priedeman, Gus L. W. Hart et al.2018 · 4 citationsarXiv
Accelerating high-throughput searches for new alloys with active learning of interatomic potentials1806.10567v1 · Konstantin Gubaev, Evgeny V. Podryabinkin, Gus L. W. Hart et al.2018 · 359 citationsarXiv
The AFLOW Library of Crystallographic Prototypes: Part 21806.07864v1 · David Hicks, Michael J. Mehl, Eric Gossett et al.2018 · 119 citationsarXiv
Efficiency of Generalized Regular k-point Grids1804.04741v2 · Wiley S. Morgan, Jeremy J. Jorgensen, Bret C. Hess et al.2018 · 61 citationsarXiv
The AFLOW Fleet for Materials Discovery1712.00422v1 · Cormac Toher, Corey Oses, David Hicks et al.2017 · 28 citationsarXiv
Discovering the Building Blocks of Atomic Systems using Machine Learning1703.06236v1 · Conrad W. Rosenbrock, Eric R. Homer, G'abor Cs'anyi et al.2017 · 110 citationsnpj Comput. Mater. 3 (2017) 29
The Robustness of Cluster Expansion: Assessing the Roles of Relaxation and Numerical Error1701.03080v1 · Andrew H. Nguyen, Conrad W. Rosenbrock, C. Shane Reese et al.2017 · 43 citationsPhys. Rev. B 96, 014107 (2017)
Generating derivative superstructures for systems with high configurational freedom1701.02382v1 · Wiley S. Morgan, Gus L. W. Hart, Rodney W. Forcade2017 · 28 citationsarXiv
The AFLOW Library of Crystallographic Prototypes1607.02532v2 · Michael J. Mehl, David Hicks, Cormac Toher et al.2016 · 7 citationsarXiv
A computational high-throughput search for new ternary superalloys1603.05967v3 · Chandramouli Nyshadham, Corey Oses, Jacob E. Hansen et al.2016 · 87 citationsarXiv
First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides.26811862 · Usanmaz, Demet, Nath, Pinku, Plata, Jose J et al.2016 · 15 citationsPhysical chemistry chemical physics : PCCP. 2016;18(6):5005-11
The AFLOW Standard for High-Throughput Materials Science Calculations1506.00303v1 · Camilo E. Calderon, Jose J. Plata, Cormac Toher et al.2015 · 428 citationsarXiv
Numerical Algorithm for Pólya Enumeration Theorem1412.4167v1 · Conrad W. Rosenbrock, Wiley S. Morgan, Gus L. W. Hart et al.2014 · 3 citationsarXiv
Information topology identifies emergent model classes1409.6203v2 · Mark K. Transtrum, Gus Hart, Peng Qiu2014 · 16 citationsarXiv
Finding the stable structures of WN with an high-throughput approach1403.2762v1 · Michael J. Mehl, Daniel Finkenstadt, Christian Dane et al.2014 · 66 citationsarXiv
AFLOW: An automatic framework for high-throughput materials discovery1308.5715v1 · Stefano Curtarolo, Wahyu Setyawan, Gus L. W. Hart et al.2013 · 1,535 citationsComnputational Materials Science, 58 (2012) 218-226
Stable ordered structures of binary technetium alloys from first principles1308.5721v1 · Ohad Levy, Junkai Xue, Shidong Wang et al.2013 · 17 citationsPhysical Review B, 85 (2012) 012201
A high-throughput ab initio review of platinum-group alloy systems1308.4357v4 · Gus L. W. Hart, Stefano Curtarolo, Thaddeus B. Massalski et al.2013 · 31 citationsPhys. Rev. X 3, 041035 (2013)
Cluster expansion made easy with Bayesian compressive sensing1307.2938v1 · Lance J Nelson, Vidvuds Ozolins, Shane Reese et al.2013 · 93 citationsPhys. Rev. B 88, 155105 (2013)
The high-throughput highway to computational materials design.23422720 · Curtarolo, Stefano, Hart, Gus L W, Nardelli, Marco Buongiorno et al.2013 · 2,043 citationsNature materials. 2013;12(3):191-201
Computational materials science: Substitution with vision.23172149 · Hart, Gus L W2013 · 3 citationsNature. 2012;491(7426):674-5
Compressive sensing as a new paradigm for model building1208.0030v2 · Lance J. Nelson, Fei Zhou, Gus L. W. Hart et al.2012 · 234 citationsPhys. Rev. B 87, 035125 (2013)on Valency
Ordered structures in rhenium binary alloys from first-principles calculations.21142072 · Levy, Ohad, Jahnátek, Michal, Chepulskii, Roman V et al.2011 · 75 citationsJournal of the American Chemical Society. 2011;133(1):158-63
Density Functional Study of the L1_0 - alpha-IrV Transition in IrV and RhV1006.0236v1 · Michael J. Mehl, Gus L. W. Hart, Stefano Curtarolo2010 · 0 citationsarXiv
Predictions of the Pt(8)Ti phase in unexpected systems.20420383 · Taylor, Richard H, Curtarolo, Stefano, Hart, Gus L W2010 · 25 citationsJournal of the American Chemical Society. 2010;132(19):6851-4
Uncovering compounds by synergy of cluster expansion and high-throughput methods.20218599 · Levy, Ohad, Hart, Gus L W, Curtarolo, Stefano2010 · 86 citationsJournal of the American Chemical Society. 2010;132(13):4830-3
Structure maps for hcp metals from first principles calculations1002.2822v1 · Ohad Levy, Gus Hart, Stefano Curtarolo2010 · 49 citationsarXiv
The new face of rhodium alloys: revealing ordered structures from first principles.20030385 · Levy, Ohad, Chepulskii, Roman V, Hart, Gus L W et al.2010 · 71 citationsJournal of the American Chemical Society. 2010;132(2):833-7
Hafnium binary alloys from experiments and first principles0907.5131v1 · Ohad Levy, Gus L. W. Hart, Stefano Curtarolo2009 · 130 citationsarXiv
Computational materials science: out of the scalar sand box.18497844 · Hart, Gus L W2008 · 11 citationsNature materials. 2008;7(6):426-7
Career total: 263 works. 59 are in this corpus.Showing the 50 most recent.
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