Published September 25, 2022
| Version v0.0.1
Dataset
Open
Many-body machine learning models for water, acetonitrile, and methanol
Description
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.
Files
mbgdml-h2o-meoh-mecn-models.zip
Files
(2.9 GB)
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