pypi.org "machine-learning-interatomic-potential" keyword
ppmat 0.3.0
An AI-driven materials science toolkit based on PaddlePaddle.2 versions - Latest release: 3 months ago - 24 downloads last month - 128 stars on GitHub - 1 maintainer
mlmm-toolkit 0.6.0
mlmm - ML/MM toolkit for enzyme reaction analysis20 versions - Latest release: about 16 hours ago - 439 downloads last month - 25 stars on GitHub - 1 maintainer
pdb2reaction 0.7.0
pdb2reaction - Automated enzyme reaction path elucidation from PDB structures31 versions - Latest release: about 17 hours ago - 469 downloads last month - 38 stars on GitHub - 1 maintainer
orca-mlips 1.3.0
MLIP plugins for ORCA ExtTool (UMA, ORB, MACE, AIMNet2)5 versions - Latest release: about 1 month ago - 121 downloads last month - 5 stars on GitHub - 1 maintainer
g16-mlips 1.2.0
MLIP plugins for Gaussian16 External (UMA, ORB, MACE, AIMNet2)4 versions - Latest release: about 1 month ago - 96 downloads last month - 2 stars on GitHub - 1 maintainer
gdpx 0.0.11
Automate computational chemistry/materials sciance and machine learning interatomic potential tra...9 versions - Latest release: about 1 month ago - 17 downloads last month - 78 stars on GitHub - 1 maintainer
Related Keywords
mlip
4
transition-state
4
reaction-mechanism
2
transition-states
2
pdb
2
enzyme
2
aimnet
2
computational-chemistry
2
geometry-optimization
2
mace
2
orb
2
plugin
2
uma
2
aiforscience
1
ai4science
1
ai-for-science
1
ai-for-materials
1
UMA
1
deep-learning
1
material-discovery
1
nmr-spectroscopy
1
property-prediction
1
structure-generator
1
orca
1
ML/MM
1
QM/MM
1
MLIP
1
machine-learning-potential
1
PDB
1
g16
1
monte-carlo
1
molecular-dynamics
1
lammps
1
automation
1
ase
1