Software

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.