ALCHEMI Toolkit is a developer toolkit for accelerating training and inference for AI in chemistry and material science.
ALCHEMI Toolkit is a Python framework that uses GPUs to run atomic simulations and train machine-learned models for chemistry and materials science. Researchers and developers use it for molecular dynamics, geometry relaxation, and model training across one or multiple GPUs. Its catalogue add-ons guide coding agents in using the toolkit’s APIs and repository conventions.
These files are NVIDIA/nvalchemi-toolkit's own configuration. They tell Codex, OpenCode and Claude Code how to work on this repository, so they are not mods to install elsewhere. Copy one as a starting point and replace the parts that are about this project.
AGENTS.md A 2,740 tok CLAUDE.md A 11 tok