pypi.org "machine learning potentials" keyword
calorine 4.1
A Python library for building and sampling NEP models via the GPUMD package22 versions - Latest release: 14 days ago - 1 dependent package - 2.37 thousand downloads last month - 13 stars on gitlab.com - 2 maintainers
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
pasted 0.4.5
Pointless Atom STructure with Entropy Diagnostics — structure fuzzer for QC/ML-potential codes38 versions - Latest release: 8 months ago - 177 downloads last month - 0 stars on GitHub - 1 maintainer
ase-biaspot 0.1.12
User-defined bias potentials for ASE geometry optimization with learnable weights (nn.Parameter),...1 version - Latest release: 7 months ago - 41 downloads last month - 1 maintainer
Related Keywords
quantum chemistry
2
geometry optimization
1
bias potential
1
AFIR
1
structure generation
1
fuzzing
1
chemistry
1
physics
1
scientific
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atomic scale simulation
1
condensed matter physics
1
force constants
1
gpumd
1
hiphive
1
molecular dynamics
1
neural network potentials
1
phonons
1
python
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thermal conductivity
1
thermal transport
1
computational chemistry
1
DFT
1
VASP
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materials science
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atomistic simulation
1