Pinned Repositories
.github
artificial-rotors
Artificial force rotations for fast sampling of the rotational energy profiles of molecular systems by structure optimization and molecular dynamics
examples
fande
Fitting molecular Energies, Forces and Chemical shifts and Chemical Discovery with Scalable Gaussian Processes by Stochastic Variational Inference
i-pi
i-PI: a universal force engine
librascal
A scalable and versatile library to generate representations for atomic-scale learning
pw-benchmarks
Benchmark studies for the plane wave calculations
saddle-dynamics
GP-aided saddle-point molecular dynamics
Chem-GP's Repositories
chem-gp/fande
Fitting molecular Energies, Forces and Chemical shifts and Chemical Discovery with Scalable Gaussian Processes by Stochastic Variational Inference
chem-gp/.github
chem-gp/artificial-rotors
Artificial force rotations for fast sampling of the rotational energy profiles of molecular systems by structure optimization and molecular dynamics
chem-gp/examples
chem-gp/i-pi
i-PI: a universal force engine
chem-gp/librascal
A scalable and versatile library to generate representations for atomic-scale learning
chem-gp/pw-benchmarks
Benchmark studies for the plane wave calculations
chem-gp/saddle-dynamics
GP-aided saddle-point molecular dynamics