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Machine Learning Force Field Python Packages

Python packages with the GitHub topic machine-learning-force-field. Sorted by monthly downloads, with stars and forks.
microsoft
mattersim

MatterSim: A deep learning atomistic model across elements, temperatures and pressures.

44K 602 98
tysours
dpmdtools

CLI toolkit for training and applying DeePMD models

310 11 3
usnistgov
chipsff

Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093

70 14 0
    • Original data from PyPI, GitHub, and OSV; downloads served through ClickHouse
    • Sources & methodology