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GitHub / torchmd / mdgrad

Pytorch differentiable molecular dynamics

JSON API: https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/torchmd%2Fmdgrad

Stars: 163
Forks: 14
Open Issues: 1

License: mit
Language: Python
Repo Size: 215 MB
Dependencies: 11

Created: almost 4 years ago
Updated: 3 months ago
Last pushed: almost 2 years ago
Last synced: about 2 months ago

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

Files
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    Readme
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    Dependencies
    .github/workflows/test.yml actions
    requirements.txt pypi
    setup.py pypi