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gitlab.com topics: gpumd

materials-modeling/calorine

[A python tool box for GPUMD simulations](https://calorine.materialsmodeling.org/)

Last synced at: 5 days ago - Stars: 14 - Forks: 4

Related Keywords
atomic scale simulation 1 condensed matter physics 1 force constants 1 gpumd 1 hiphive 1 machine learning potentials 1 molecular dynamics 1 neural network potentials 1 phonons 1 physics 1 python 1 thermal conductivity 1 thermal transport 1