pypi.org "NEB" keyword
siman 1.13.1
Manager for DFT calculations121 versions - Latest release: 5 days ago - 1 dependent repositories - 328 downloads last month - 18 stars on GitHub - 1 maintainer
pyeonclient 0.4.2
Nanobind bindings to the eOn C++ client (Matter, Parameters, Potential, Jobs, NEB, RGPOT)11 versions - Latest release: about 1 month ago - 459 downloads last month - 19 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
tm-spec 0.3.0
Third Matter Specification — declarative YAML metalanguage and toolchain for DFT/MLIP/MD calculat...2 versions - Latest release: 5 months ago - 18 downloads last month - 0 stars on GitHub - 1 maintainer
ions 0.5.1
A python library for studying ionic conductors25 versions - Latest release: 9 months ago - 1 dependent package - 59 downloads last month - 10 stars on GitHub - 1 maintainer
vasp-mace 2.9.2
A VASP-like interface for running ML potential calculations with MACE14 versions - Latest release: 3 months ago - 121 downloads last month - 52 stars on GitHub - 1 maintainer
nomad-neb-workflows 1.0.3
A NOMAD plugin containing the section definitions of a standard Nudged Elastic Band (NEB) workflow.4 versions - Latest release: about 1 year ago - 4.86 thousand downloads last month - 4 stars on GitHub - 1 maintainer
Related Keywords
MLIP
3
NOMAD
2
molecular dynamics
2
neb
2
mlip
2
machine-learning-potentials
2
ase
2
transition-state
2
surface-chemistry
2
reaction-network
2
machine-learning-potential
2
computational-chemistry
2
catalysis
2
adsorption
2
ASE
2
VASP
2
DFT
2
migration
1
percolation
1
ion
1
ions
1
crystal
1
bvse
1
bvel
1
umbrella sampling
1
metadynamics
1
reproducibility
1
paper SI
1
YAML
1
JSON Schema
1
Fe-S minerals
1
materials-science
1
workflows
1
MACE
1
machine learning potential
1
materials science
1
akmc
1
chemistry
1
kmc
1
optimization
1
quantum-chemistry
1
saddlepoint-approximation
1
rgpot
1
metatomic
1
Matter
1
nanobind
1
AKMC
1
eOn
1
Monte-Carlo
1
GGA
1
PAW
1
DFT+U
1
Theory
1
Functional
1
Density
1
Li-ion
1
barrier
1