Many-body machine learning models for water, acetonitrile, and methanol
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GDML, GAP, and SchNet models trained on 1-, 2-, and 3-body energies and forces of water, acetonitrile, and methanol. Energies and forces were computed at the MP2/def2-TZVP level of theory in ORCA v4.2.0. Data sets, training scripts, and analyses of these potentials are available here. Applications of these models on molecular dynamics simulations are found here.
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Zenodo创建时间：
2022-09-26
