pypi.org "Computational Materials Science" keyword
kplib 1.1.1
Library for generating highly-efficient generalized Monkhorst-Pack K-point grids to accelerate el...5 versions - Latest release: over 3 years ago - 1 dependent repositories - 36 downloads last month - 10 stars on gitlab.com - 2 maintainers
torch-pme 0.5.0
Particle-mesh based calculations of long-range interactions in PyTorch10 versions - Latest release: 4 months ago - 1.49 thousand downloads last month - 83 stars on GitHub - 3 maintainers
Related Keywords
Auto-differentiation
1
Electrostatics
1
Fourier Transform
1
GPU Acceleration
1
High-Performance Computing
1
Machine Learning
1
Molecular Dynamics
1
Particle-Mesh Ewald
1
PyTorch
1
Scientific Computing
1
TorchScript
1
electrostatics
1
fast-fourier-transform
1
machine-learning
1
material-science
1
molecular-dynamics
1
particle-mesh-ewald
1
pytorch
1
Materials Simulation
1
Electronic Structure
1
K-points
1
kpoint
1
Density Functional Theory
1
DFT
1
VASP
1
Crystal
1