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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colabfit/MP-20-framework-split
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colabfit/Silica_Allegro_15000K
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colabfit/Hydrogen_Fe_Steel
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colabfit/HCB_Montmorillonite_Adsorption
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colabfit/Perovskite_Nanorod_Li_Na_Transport
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colabfit/Halide_Double_Perovskite_Octahedral_Tilting
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colabfit/CoPt_Dry_Reforming_Methane
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colabfit/CeO2_Surface_Oxygen_Vacancy_MLFF
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colabfit/Halide_Perovskite_Ion_Migration_MLFF_positive_iodide_interstitial
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colabfit/Halide_Perovskite_Ion_Migration_MLFF_negative_iodide_interstitial
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