initqp
After all, I have not wasted my time, I too have fidgeted, like anyone else, in this aberrant universe.
Nord
initqp's Stars
openmm/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
mdtraj/mdtraj
An open library for the analysis of molecular dynamics trajectories
ACEsuit/mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
joshspeagle/dynesty
Dynamic Nested Sampling package for computing Bayesian posteriors and evidences
choderalab/openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
zerothi/sisl
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
brucefan1983/NEP_CPU
CPU version of NEP