https://github.com/ICAMS/TensorPotential

TensorFlow based interface for ML potentials development, fitting and evaluation
https://github.com/ICAMS/TensorPotential

Last synced: 1 day ago
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TensorFlow based interface for ML potentials development, fitting and evaluation

• Host: GitHub
• URL: https://github.com/ICAMS/TensorPotential
• Owner: ICAMS
• License: other
• Created: 2021-12-08T12:10:04.000Z (about 3 years ago)
• Default Branch: main
• Last Pushed: 2024-09-12T10:19:56.000Z (4 months ago)
• Last Synced: 2024-09-18T14:08:02.002Z (4 months ago)
• Language: Python
• Size: 102 KB
• Stars: 8
• Watchers: 2
• Forks: 4
• Open Issues: 1
• Metadata Files:
  • Readme: README.md
  • License: LICENSE.md

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README

        
# TensorPotential

`Tensorpotential` is a TensorFlow based tool for development, fitting ML interatomic potentials from electronic structure

calculations data and perform computations using these potentials. Documentation is coming soonTM ...

## Potentials

Only Atomic Cluster Expansion (ACE) is available at the moment, and it is intended to be used via `pacemaker` interface.

Please see [`python-ace`](https://github.com/ICAMS/python-ace) page for details.