pypi.org "neb" keyword
xespresso 1.5.5
Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).16 versions - Latest release: over 3 years ago - 1 dependent repositories - 38 downloads last month - 17 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
atombatch 0.1.2
Batch energy and force evaluations from many independent ASE tasks into shared model calls.2 versions - Latest release: 23 days ago - 0 downloads last month - 0 stars on GitHub - 1 maintainer
Related Keywords
ase
4
mlip
2
machine-learning-potentials
2
transition-state
2
surface-chemistry
2
reaction-network
2
machine-learning-potential
2
computational-chemistry
2
catalysis
2
adsorption
2
NEB
2
MLIP
2
ASE
2
quantum-espresso
1
dos
1
dft
1
atomistic simulation
1
batching
1
gpu
1
machine-learned interatomic potentials
1
phonons
1