A SEAMM plug-in for TorchANI
Project description
SEAMM TorchANI Plug-in
A SEAMM plug-in for TorchANI
Free software: BSD-3-Clause
Documentation: https://molssi-seamm.github.io/torchani_step/index.html
Features
Please edit this section!
Acknowledgements
This package was created with the molssi-seamm/cookiecutter-seamm-plugin tool, which is based on the excellent Cookiecutter.
Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award CHE-2136142.
History
- 2023.2.28 – Initial version!
Handles energy and optimization.
ANI-1x, ANI-1ccx, and ANI-2x models
- 2023.1.17 (2023-01-17)
Plug-in created using the SEAMM plug-in cookiecutter.
Release history Release notifications | RSS feed
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