Software
QuAcc
QuAcc (the "Quantum Accelerator") is a flexible and extensible platform for high-throughput computational materials science. Check out our GitHub page for more software.
Datasets
QMOF Database
The Quantum Metal–Organic Framework (QMOF) Database is the first large-scale database of computed electronic structure properties for metal–organic framework materials.
Materials Project
We are a proud contributor to the Materials Project, with Andrew serving on the Materials Project Foundation.
Contributions
We actively use and contribute to many open-source software projects within the broader community. Some of the most relevant ones include the following:
- Pymatgen: A robust materials analysis code that defines classes for structures and molecules.
- Atomic Simulation Environment: A Python library for working with atoms.
- Custodian: A simple, robust and flexible just-in-time job management framework.
- Parsl: A Python parallel scripting library.
- cclib: Parsers and algorithms for computational chemistry logfiles.