pypi.org "atomistic simulation" keyword
atomix 0.2.0
Read-only VASP workflow inspection and experimental atomistic modeling tools3 versions - Latest release: 3 months ago - 1 dependent repositories - 34 downloads last month - 0 stars on GitHub - 1 maintainer
pesmaker 0.1.0
Foundation-potential-assisted workflow for application-oriented machine-learning potential datase...1 version - Latest release: 5 months ago - 11 downloads last month - 9 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
moltensaltcalc 0.1.6
Molten salt simulation package employing universal machine-learned interatomic potentials (uMLIPs)7 versions - Latest release: about 1 month ago - 119 downloads last month - 8 stars on GitHub - 1 maintainer
pypfc 0.0.4
A Python Package for Phase Field Crystal (PFC) Simulations4 versions - Latest release: 11 months ago - 13 downloads last month - 17 stars on GitHub - 1 maintainer
Related Keywords
gpu
2
VASP
2
materials science
2
machine-learned interatomic potentials
2
GPUMD
1
MACE
1
machine learning potentials
1
DFT
1
computational chemistry
1
machine learning interatomic potentials
1
interatomic potentials
1
ASE
1
ML potentials
1
molecular dynamics
1
phonons
1
neb
1
batching
1
ase
1
pytorch-implementation
1
pytorch
1
python
1
phase-field-crystal
1
gpu-acceleration
1
atomistic-simulations
1
simulation
1
phase field crystal
1