Microsoft Research Accurate Chemistry Collection, Total Atomization Energies 2025. Atomization energies at CCSD(T)CBS at CCSD(T)CBS level of theory
ColabFit
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Development of data-driven interatomic potentials (DDIP/MLIP)
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ColabFit
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ColabFit curates first principles datasets for training data-driven interatomic potentials based on machine learning.
To conveniently search datasets by author, description, species/element content and more, visit the ColabFit Exchange.
To suggest a dataset for inclusion in ColabFit, use the form on our GitHub page.
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datasets 489
colabfit/Massive_Atomic_Diversity_MAD-1.5_PBE
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colabfit/Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train
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colabfit/Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Val
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colabfit/Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Test
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colabfit/Open_Catalyst_2025_OC25_Val
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colabfit/Open_Catalyst_2025_OC25_Train
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colabfit/Open_Direct_Air_Capture_ODAC2025_Train_Filtered
Viewer • Updated • 72.7M • 582
colabfit/Open_Direct_Air_Capture_ODAC2025_Train_Full
Viewer • Updated • 110M • 353 • 1
colabfit/MSR-ACC-TAE25_Train
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colabfit/MSR-ACC-TAE25_Val
Viewer • Updated • 731 • 81