MODELS & WORKFLOWS

Computational Materials & Simulation

Density functional theory, molecular dynamics and multiphysics simulation, connecting models with reproducible computational workflows.

Tools & workflows

pymatgenTool details & usage
pycalphad · thermodynamic modelingTool details & usage
PyBaMM · battery modelingTool details & usage

Computed data & learning

AFLOWPublic search and API · follow the provider's data-use and citation requirements
Open Catalyst ProjectFree datasets · no registration
Tutorial · your first PyBaMM run

Planned tools

DFT ToolkitPlanned · view roadmap

These are selected starting points, not full coverage of this area. Share interdisciplinary questions, AI practice and experience from other fields in the community.