MPInterfaces swMATH ID: 27045 Software Authors: Kiran Mathew, Arunima K. Singh, Joshua J. Gabriel, Kamal Choudhary, Susan B. Sinnott, Albert V. Davydov, Francesca Tavazza, Richard G. Hennig Description: MPInterfaces: A Materials Project based Python Tool for High-Throughput Computational Screening of Interfacial Systems. 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. Homepage: https://arxiv.org/abs/1602.07784 Source Code: https://github.com/henniggroup/MPInterfaces Dependencies: Python Keywords: arXiv_cond-mat.mtrl-sci; Python; Materials Genome Initiative; 2D Materials; Interfaces; Substrates; Heterostructures; Ligands; Nanocrystals; Wulff Construction; Density-Functional Theory; MPInterfaces Related Software: VASP; VASPsol; pymatgen; Python Cited in: 0 Documents Standard Articles 1 Publication describing the Software Year 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 2016