MPInterfaces: A Materials Project based Python Tool for a High Throughput Computational Screening of Interfacial Systems

Published

May 31, 2016

Author(s)

Arunima Singh, Kiran Mathew, Joshua Grabriel, Kamal Choudhary, Susan B. Sinnott, Albert Davydov, Francesca M. Tavazza, Richard G. Hennig

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 batch system agnostic workflows for in depth computational analysis using density functional theory or molecular dynamics. In this work we describe various algorithms and methods implemented in the package. Using several test cases we demonstrate how the package leverages the already existing open-source high-throughput tools and extends their capabilities towards the understanding of interfacial systems. The package enables high-throughput computational screening of advanced materials, directly contributing to the Materials Genome Initiative (MGI), which aims to discover, develop, and deploy new materials twice as fast as currently possible.

Citation

Computational Materials Science

Volume

122

Pub Type

Journals

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DOI Link

Keywords

Materials Genome Initiative, Interfaces, Ligands, Wulff Construction, Workflows, Substrates, 2D Materials, Functionalization, Density-Functional Theory, MPInterfaces

Citation

Singh, A. , , K. , Grabriel, J. , Choudhary, K. , Sinnott, S. , Davydov, A. , Tavazza, F. and Hennig, R. (2016), MPInterfaces: A Materials Project based Python Tool for a High Throughput Computational Screening of Interfacial Systems, Computational Materials Science, [online], https://doi.org/10.1016/j.commatsci.2016.05.020 (Accessed October 14, 2025)