| About this Abstract |
| Meeting |
2018 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Design and Simulation of Materials (CDSM 2018): Computational Design of Materials
|
| Presentation Title |
Atomate: A High-level Interface to Generate, Execute, and Analyze Computational Materials Science Workflows |
| Author(s) |
Kiran Mathew, Joseph Montoya, Zi-Kui Liu, Jeffrey Neaton, Shyue Ping Ong, Kristin Persson, Anubhav Jain |
| On-Site Speaker (Planned) |
Kiran Mathew |
| Abstract Scope |
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, piezoelectric, dielectric, and ferroelectric properties. Atomate also enables the computational characterization of materials by providing workflows that calculate X-ray absorption, Electron energy loss 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. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |