Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows

Kiran Mathew, Joseph H. Montoya, Alireza Faghaninia, Shyam Dwarakanath, Muratahan Aykol, Hanmei Tang, Iek heng Chu, Tess Smidt, Brandon Bocklund, Matthew Horton, John Dagdelen, Brandon Wood, Zi Kui Liu, Jeffrey Neaton, Shyue Ping Ong, Kristin Persson, Anubhav Jain

Research output: Contribution to journalArticle

55 Scopus citations

Abstract

We introduce atomate, an open-source Python framework for computational materials science simulation, analysis, and design with an emphasis on automation and extensibility. Built on top of open source Python packages already in use by the materials community such as pymatgen, FireWorks, and custodian, atomate provides well-tested workflow templates to compute various materials properties such as electronic bandstructure, elastic properties, and piezoelectric, dielectric, and ferroelectric properties. Atomate also enables the computational characterization of materials by providing workflows that calculate X-ray absorption (XAS), Electron energy loss (EELS) and Raman spectra. One of the major features of atomate is that it provides both fully functional workflows as well as reusable components that enable one to compose complex materials science workflows that use a diverse set of computational tools. Additionally, atomate creates output databases that organize the results from individual calculations and contains a builder framework that creates summary reports for each computed material based on multiple simulations.

Original languageEnglish (US)
Pages (from-to)140-152
Number of pages13
JournalComputational Materials Science
Volume139
DOIs
StatePublished - Nov 2017

All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

Fingerprint Dive into the research topics of 'Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows'. Together they form a unique fingerprint.

  • Cite this

    Mathew, K., Montoya, J. H., Faghaninia, A., Dwarakanath, S., Aykol, M., Tang, H., Chu, I. H., Smidt, T., Bocklund, B., Horton, M., Dagdelen, J., Wood, B., Liu, Z. K., Neaton, J., Ong, S. P., Persson, K., & Jain, A. (2017). Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows. Computational Materials Science, 139, 140-152. https://doi.org/10.1016/j.commatsci.2017.07.030