Pinned Repositories
InterOptimus
High-throughput simulation for crystalline interfaces
mdgo
A codebase for classical molecular dynamics (MD) simulation setup and results analysis.
mlipdockers
Request to docker containers in which the python enviroments for different machine learning potential usages are implemented. Using this package, one can get the predicted potential energy for any structure using any MLIP without needing to change python environments.
resnap-ase-calc
Hou Group @ Tsinghua SIGS's Repositories
HouGroup/mdgo
A codebase for classical molecular dynamics (MD) simulation setup and results analysis.
HouGroup/InterOptimus
High-throughput simulation for crystalline interfaces
HouGroup/mlipdockers
Request to docker containers in which the python enviroments for different machine learning potential usages are implemented. Using this package, one can get the predicted potential energy for any structure using any MLIP without needing to change python environments.
HouGroup/resnap-ase-calc