Pinned Repositories
mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
calphy
A Python library and command line interface for automated free energy calculations
calphy_gpu
A Python library and command line interface for automated free energy calculations
mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
mdstresslab
MDStressLab in C++
potentials-workshop-2022
pyironFileReader
OVITO Python file reader for the h5 data containers written by pyiron.
pymdstresslab
MDStressLab for Python users
TransferJobsToOtherDB
Transfer pyiron job from multiple sqlite databases (i.e. mutliple single users) to another database to see if any problems occur.
pyiron
pyiron - an integrated development environment (IDE) for computational materials science.
Leimeroth's Repositories
Leimeroth/calphy_gpu
A Python library and command line interface for automated free energy calculations
Leimeroth/mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
Leimeroth/mdstresslab
MDStressLab in C++
Leimeroth/potentials-workshop-2022
Leimeroth/pyironFileReader
OVITO Python file reader for the h5 data containers written by pyiron.
Leimeroth/pymdstresslab
MDStressLab for Python users
Leimeroth/TransferJobsToOtherDB
Transfer pyiron job from multiple sqlite databases (i.e. mutliple single users) to another database to see if any problems occur.