pypi.org "atomistic-simulation" keyword
ferrox 0.0.7 💰
High-performance base layer for computational materials science7 versions - Latest release: 9 months ago - 49.4 thousand downloads last month - 369 stars on GitHub - 1 maintainer
mlx-atomistic 0.0.1
Apple Silicon-native atomistic simulation experiments built on MLX and Metal.1 version - Latest release: 4 months ago - 13 downloads last month - 14 stars on GitHub
catalyst-gnn 2.2.0
A modular graph neural network framework for materials and scientific machine learning1 version - Latest release: about 2 months ago - 133 downloads last month - 7 stars on GitHub - 1 maintainer
v-ase-gui 0.4.13
A local 3D viewer, editor, and analysis workspace for atomistic structures, trajectories, and DFT...191 versions - Latest release: about 1 month ago - 3.23 thousand downloads last month - 1 stars on GitHub - 1 maintainer
chesskit 0.1.0
Information-geometric frame selection toolkit for atomistic datasets1 version - Latest release: 6 months ago - 201 downloads last month - 0 stars on GitHub - 1 maintainer
quasar-core 0.4.0
Autonomous agentic system for atomistic computational chemistry research4 versions - Latest release: 6 months ago - 26 downloads last month - 21 stars on GitHub - 1 maintainer
matscope 0.2.0
Diagnostic toolkit for scientific foundation models. Understand what your model learned, where it...2 versions - Latest release: 8 months ago - 41 downloads last month - 1 stars on GitHub - 1 maintainer
Related Keywords
materials-science
7
molecular-dynamics
4
density-functional-theory
2
computational-chemistry
2
machine-learning
2
scientific-computing
2
DFT
1
LLM
1
ORCA
1
autonomous-agents
1
quantum-espresso
1
high-throughput
1
apple-silicon
1
metal
1
mlx
1
dft
1
gpu
1
molecular-simulation
1
python
1
computational-materials-science
1
crystallography
1
ase
1
molecular-visualization
1
trajectory-analysis
1
scientific-visualization
1
graph-neural-networks
1
materials-informatics
1
pytorch
1
pytorch-geometric
1
foundation-models
1
interpretability
1
probing
1
representation-learning
1
composition-projection-decomposition
1
equivariant-neural-networks
1
frame-selection
1
sampling
1
AI-agents
1