Materials Tools
Software libraries for materials science and atomistic simulations.
Core Materials Stack
| Tool | Description | Link |
|---|---|---|
| pymatgen | Python Materials Genomics — analysis and manipulation | pymatgen.org |
| matminer | Data mining and ML for materials | hackingmaterials.lbl.gov/matminer |
| ASE | Atomic Simulation Environment | wiki.fysik.dtu.dk/ase |
| JARVIS | Integrated workflows for materials | jarvis.nist.gov |
Neural Network Potentials
| Tool | Description | Link |
|---|---|---|
| MACE | Message passing neural network potentials | github |
| NequIP | E(3)-equivariant neural network potentials | github |
| SchNet | Deep learning for molecules and materials | github |
Visualization
| Tool | Description | Link |
|---|---|---|
| VESTA | 3D crystal structure visualization | jp-minerals.org/vesta |
| py3Dmol | 3D visualization in Jupyter | github |
Getting Started
conda create -n materials python=3.10
conda activate materials
# Core stack
pip install pymatgen matminer ase
# For ML
pip install torch scikit-learn