atomate is a powerful software for computational materials science and contains pre-built workflows.
Clone or download

README.md

atomate

atomate is a software for computational materials science that contains pre-built workflows to compute and analyze the properties of materials.

If you find atomate useful, please encourage its development by citing the following paper in your research output:

Mathew, K., Montoya, J. H., Faghaninia, A., Dwarakanath, S., Aykol, 
M., Tang, H., Chu, I., Smidt, T., Bocklund, B., Horton, M., Dagdelen, 
J., Wood, B., Liu, Z.-K., Neaton, J., Ong, S. P., Persson, K., Jain, 
A., Atomate: A high-level interface to generate, execute, and analyze 
computational materials science workflows. Comput. Mater. Sci. 139, 
140-152 (2017).