pypi.org "transition-state" keyword
mlmm-toolkit 0.6.0
mlmm - ML/MM toolkit for enzyme reaction analysis20 versions - Latest release: about 15 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 16 hours ago - 469 downloads last month - 38 stars on GitHub - 1 maintainer
pyqrc 2.4.0
A Python program to project computed structures along normal modes for Quick Reaction Coordinate ...4 versions - Latest release: about 1 month ago - 1 dependent repositories - 60 downloads last month - 45 stars on GitHub - 1 maintainer
q2mm 5.0.0a2
Quantum-guided molecular mechanics force field optimization2 versions - Latest release: 8 months ago - 5 downloads last month - 28 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
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
graphrc 1.3.8
Internal Coordinate Analysis of Vibrational Modes.4 versions - Latest release: 25 days ago - 5.32 thousand downloads last month - 34 stars on GitHub - 1 maintainer
buctoolkit 1.0b3
BUCToolkit is a PyTorch-based high-performance AI4Science software package of computational chemi...4 versions - Latest release: 7 months ago - 9 downloads last month - 8 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
Related Keywords
computational-chemistry
8
mlip
6
machine-learning-interatomic-potential
4
MLIP
3
machine-learning-potential
3
orca
2
transition-states
2
pdb
2
reaction-mechanism
2
enzyme
2
neb
2
machine-learning-potentials
2
ase
2
surface-chemistry
2
reaction-network
2
aimnet
2
geometry-optimization
2
mace
2
orb
2
plugin
2
uma
2
ASE
2
NEB
2
adsorption
2
catalysis
2
transition-structure
1
force-field
1
molecular-mechanics
1
optimization
1
Q2MM
1
OpenMM
1
force-field-optimization
1
force-fields
1
optimal-parameters
1
quantum
1
schrodinger
1
ai4science
1
computational-catalysis
1
deep-learning
1
machine-learning
1
pytorch-implementation
1
molecular-dynamics
1
g16
1
PDB
1
QM/MM
1
ML/MM
1
UMA
1
compchem
1
molecular-graph
1
thermochemistry
1
gaussian
1
qchem
1
imaginary-frequencies
1
intrinsic-reaction-coordinate
1
normal-modes
1
frequency-calculation
1
irc
1
qrc
1
reaction-coordinate
1