Atomate is an open-source library for automated materials calculations. Atomate provides standard workflows for calculating a wide range of material properties, including structural optimization, band structures, electron transport properties, and dielectric constants. These workflows can be used simply by providing the crystal structure. Users can configure new workflows by changing the calculation parameters or reconfiguring a workflow. Atomate is built using Pymatgen, Custodian, and FireWorks.


Official site
Openness ★★★

modified BSD License