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

Journal Article · · Computational Materials Science
 [1];  [2];  [2];  [2];  [2];  [3];  [3];  [4];  [5];  [2];  [2];  [6];  [5];  [4];  [3];  [1];  [2]
  1. Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); University of California, Berkeley, CA (United States)
  2. Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
  3. University of California, San Diego, CA (United States)
  4. University of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Kavli Energy NanoScience Institute, Berkeley, CA (United States)
  5. Pennsylvania State University, University Park, PA (United States)
  6. University of California, Berkeley, CA (United States)
+ Show Author Affiliations

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.

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Science Foundation (NSF)
Grant/Contract Number:
AC02-05CH11231; AC36-08GO28308
OSTI ID:
1525252
Alternate ID(s):
OSTI ID: 1462697; OSTI ID: 1495847
Journal Information:
Computational Materials Science, Journal Name: Computational Materials Science Journal Issue: C Vol. 139; ISSN 0927-0256
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English

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Cited By (2)

2DMatPedia, an open computational database of two-dimensional materials from top-down and bottom-up approaches journal June 2019
High-throughput computation and evaluation of raman spectra journal July 2019

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36 MATERIALS SCIENCE