GitHub / torchmd / mdgrad

Pytorch differentiable molecular dynamics

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PURL: pkg:github/torchmd/mdgrad

Stars: 172
Forks: 17
Open issues: 2

License: mit
Language: Python
Size: 215 MB
Dependencies parsed at: Pending

Created at: almost 5 years ago
Updated at: 6 months ago
Pushed at: almost 3 years ago
Last synced at: 6 months ago

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

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