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GitHub topics: quantum-isomerization

torchmd/mdgrad

Pytorch differentiable molecular dynamics

Language: Python - Size: 215 MB - Last synced: about 2 months ago - Pushed: almost 2 years ago - Stars: 163 - Forks: 14

Related Keywords
chemistry 1 differentiable-simulations 1 force-field-optimization 1 graph-neural-networks 1 molecular-dynamics 1 physics-simulation 1 polymer 1 quantum-dynamics 1 quantum-isomerization 1 statistical-mechanics 1