AtompackΒΆ
Append-only molecule storage for atomistic ML datasets, with a Python API, Rust core, random access reads, ASE helpers, and optional compression when size matters.
Getting Started
Install Atompack and run the 5-minute quickstart.
Performance
Batch-oriented access patterns, benchmarks, and practical guidance.
Hugging Face
Upload and reopen Atompack datasets through the Hub.
Architecture
Data model, storage layout, read/write modes, and current tradeoffs.
Python API Reference
Auto-generated API docs for the atompack Python package.
Rust API
rustdoc for the core crate plus the bindings crate.
Contributing
Development workflows, tests, docs, and stub generation.