https://github.com/torchmd/mdgrad

Pytorch differentiable molecular dynamics
https://github.com/torchmd/mdgrad

chemistry differentiable-simulations force-field-optimization graph-neural-networks molecular-dynamics physics-simulation polymer quantum-dynamics quantum-isomerization statistical-mechanics

Last synced: 4 months ago
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Pytorch differentiable molecular dynamics

• Host: GitHub
• URL: https://github.com/torchmd/mdgrad
• Owner: torchmd
• License: mit
• Created: 2020-08-15T22:03:52.000Z (almost 4 years ago)
• Default Branch: master
• Last Pushed: 2022-09-05T05:23:21.000Z (almost 2 years ago)
• Last Synced: 2023-11-07T16:15:57.490Z (8 months ago)
• Topics: chemistry, differentiable-simulations, force-field-optimization, graph-neural-networks, molecular-dynamics, physics-simulation, polymer, quantum-dynamics, quantum-isomerization, statistical-mechanics
• Language: Python
• Homepage:
• Size: 215 MB
• Stars: 155
• Watchers: 8
• Forks: 13
• Open Issues: 1

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• awesome-stars - torchmd/mdgrad - Pytorch differentiable molecular dynamics (Python)