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The role of electron correlations in the electronic structure of putative Chern magnet TbMn6Sn6 using correlated methods
Annaberdiyev, Abdulgani;
Mitas, Lubos;
Krogel, Jaron T.;
Ganesh, Panchapakesan
Benchmark AFLOW Data Sets for Machine Learning (All)
Clement, Conrad L.;
Kauwe, Steven K.;
Sparks, Taylor D.
Dataset for Cloud Services Enable Efficient AI-Guided Simulation Workflows across Heterogeneous Resources
Ward, Logan;
Pauloski, J. Gregory;
Hayot-Sasson, Valerie;
Chard, Ryan;
Babuji, Yadu;
Sivaraman, Ganesh;
Choudhury, Sutanay;
Chard, Kyle;
Thakur, Rajeev;
Foster, Ian
High-Throughput DFT Dataset of Halide Perovskite Alloys
Mannodi-Kanakkithodi, Arun;
Chan, Maria K.Y.;
Yang, Jiaqi;
Manganaris, Panayotis
Electronic structure of alpha-RuCl3 by fixed-node and fixed-phase diffusion Monte Carlo methods
Annaberdiyev, Abdulgani;
Melton, Cody A.;
Wang, Guangming;
Mitas, Lubos
DFT Dataset of Ternary and Quaternary II–VI Zincblende Semiconductor Alloys
Mannodi-Kanakkithodi, Arun
Datasets for Accelerating Catalysts Screening via Machine-learned Local Coordination Graph Representations
Doan, Hieu A.;
Li, Chenyang;
Ward, Logan;
Zhou, Mingxia;
Curtiss, Larry A.;
Assary, Rajeev S.
Datasets with uncertainty quantification from DFT, MD, and experiments and their rescaled uncertainties after Bayesian automated weighting
Gabriel, Joshua J.;
Paulson, Noah H.;
Duong, Thien C.;
Becker, Chandler A.;
Tavazza, Francesca;
Kattner, Ursula R.;
Stan, Marius
GEOM with Hessians
Axelrod, Simon;
Gómez-Bombarelli, Rafael
GAP-ML model, training and MD dataset for "A Composition-Transferable Machine Learning Potential for LiCl-KCl Molten Salts Validated by HEXRD"
Guo, Jicheng;
Ward, Logan;
Babuji, Yadu;
Hoyt, Nathaniel;
Williamson, Mark;
Foster, Ian;
Jackson, Nicholas;
Benmore, Chris;
Sivaraman, Ganesh