https://github.com/vldgroup/graph-pes

train and use graph-based ML models of potential energy surfaces
https://github.com/vldgroup/graph-pes

chemistry deep-learning force-fields framework machine-learning

Last synced: about 2 months ago
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train and use graph-based ML models of potential energy surfaces

• Host: GitHub
• URL: https://github.com/vldgroup/graph-pes
• Owner: vldgroup
• License: mit
• Created: 2023-10-09T07:18:23.000Z (over 2 years ago)
• Default Branch: main
• Last Pushed: 2025-12-19T08:27:53.000Z (3 months ago)
• Last Synced: 2025-12-21T20:41:10.071Z (3 months ago)
• Topics: chemistry, deep-learning, force-fields, framework, machine-learning
• Language: Python
• Homepage: https://vldgroup.github.io/graph-pes/
• Size: 14.7 MB
• Stars: 117
• Watchers: 1
• Forks: 10
• Open Issues: 5

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