MPInterfaces: A Materials Project based Python tool for high-throughput computational screening of interfacial systems

Kiran Mathew, Arunima K. Singh, Joshua J. Gabriel, Kamal Choudhary, Susan B. Sinnott, Albert V. Davydov, Francesca Tavazza, Richard G. Hennig

Research output: Contribution to journalArticle

30 Scopus citations

Abstract

A Materials Project based open-source Python tool, MPInterfaces, has been developed to automate the high-throughput computational screening and study of interfacial systems. The framework encompasses creation and manipulation of interface structures for solid/solid hetero-structures, solid/implicit solvents systems, nanoparticle/ligands systems; and the creation of simple system-agnostic workflows for in depth computational analysis using density-functional theory or empirical energy models. The package leverages existing open-source high-throughput tools and extends their capabilities towards the understanding of interfacial systems. We describe the various algorithms and methods implemented in the package. Using several test cases, we demonstrate how the package enables high-throughput computational screening of advanced materials, directly contributing to the Materials Genome Initiative (MGI), which aims to accelerate the discovery, development, and deployment of new materials.

Original languageEnglish (US)
Pages (from-to)183-190
Number of pages8
JournalComputational Materials Science
Volume122
DOIs
StatePublished - Sep 1 2016
Externally publishedYes

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Keywords

  • 2D materials
  • Density-functional theory
  • Heterostructures
  • Interfaces
  • Ligands
  • Materials Genome Initiative
  • MPInterfaces
  • Nanocrystals
  • Substrates
  • Workflows
  • Wulff construction

ASJC Scopus subject areas

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

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