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

TL;DR

MPInterfaces is an open-source Python toolkit that automates high-throughput computational screening of interfacial systems, facilitating accelerated materials discovery through structure manipulation and analysis workflows.

Contribution

The paper introduces MPInterfaces, a novel Python framework that extends existing tools for automated high-throughput study of diverse interfacial systems using DFT and empirical models.

Findings

Enables automated high-throughput screening of interfacial materials.

Supports creation and analysis of various interfacial structures.

Demonstrates effectiveness through multiple test cases.

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.