pypi.org "machine-learning-potential" keyword
pdb2reaction 0.7.0
pdb2reaction - Automated enzyme reaction path elucidation from PDB structures31 versions - Latest release: about 16 hours ago - 469 downloads last month - 38 stars on GitHub - 1 maintainer
Top 5.3% on pypi.org
67 versions - Latest release: 3 months ago - 2 dependent packages - 2 dependent repositories - 17.1 thousand downloads last month - 2,078 stars on GitHub - 1 maintainer
deepmd-kit 3.2.0
A deep learning package for many-body potential energy representation and molecular dynamics67 versions - Latest release: 3 months ago - 2 dependent packages - 2 dependent repositories - 17.1 thousand downloads last month - 2,078 stars on GitHub - 1 maintainer
deepmd-kit-cu11 3.1.2
A deep learning package for many-body potential energy representation and molecular dynamics19 versions - Latest release: 11 months ago - 45 downloads last month - 2,078 stars on GitHub - 1 maintainer
autocatpath 0.7.0
Reaction-pathway explorer for catalyst surfaces with ML interatomic potentials: reaction networks...8 versions - Latest release: 3 months ago - 307 downloads last month - 0 stars on GitHub - 1 maintainer
torchnep 1.0.7
PyTorch implementation of NEP (Neuroevolution Potential)25 versions - Latest release: about 1 month ago - 1.65 thousand downloads last month - 11 stars on GitHub - 1 maintainer
catpath 0.7.0
Reaction-pathway explorer for catalyst surfaces with ML interatomic potentials: reaction networks...10 versions - Latest release: 3 months ago - 628 downloads last month - 0 stars on GitHub - 1 maintainer
anysolv 0.1.0
Standalone implicit solvation model for machine-learning interatomic potentials1 version - Latest release: 24 days ago - 0 downloads last month - 16 stars on GitHub - 1 maintainer
mlatom 3.25.5
A Package for AI-enhanced computational chemistry69 versions - Latest release: about 2 months ago - 1 dependent repositories - 886 downloads last month - 166 stars on GitHub - 1 maintainer
Related Keywords
computational-chemistry
6
ase
4
mlip
4
transition-state
3
molecular-dynamics
3
MLIP
3
pytorch
3
deep-learning
3
reaction-network
2
surface-chemistry
2
machine-learning-potentials
2
neb
2
deepmd
2
c
2
cpp
2
cuda
2
ipi
2
jax
2
lammps
2
materials-science
2
nodejs
2
paddle
2
potential-energy
2
catalysis
2
adsorption
2
NEB
2
ASE
2
python
2
rocm
2
tensorflow
2
interatomic-potential
2
machine-learning
2
solvation
1
chemistry
1
transition-states
1
pdb
1
machine-learning-interatomic-potential
1
PDB
1
reaction-mechanism
1
enzyme
1
quantum-mechanics
1
quantum-chemistry-programs
1
quantum-chemistry
1
neural-network
1
kernel-ridge-regression
1
kernel-method
1
artificial-intelligence
1
atomistic-modelling
1
neuroevolution-potential
1
NEP
1
GPUMD
1