SI2-SSI: Collaborative Research: A Robust High-throughput Ab initio Computation and Analysis Software Framework for Interface Materials Science

A three-year SI2-SSI project is proposed to develop an open-source Ab initio Interface Materials Computation and Analysis in Python (aimcapy) software framework for data-driven interface materials science. This framework will be built on the existing pymatgen, pymatgen-db, custodian and FireWorks software libraries, integrating them into a complete, user-friendly, and flexible system for high-throughput (HT) ab initio computations and analysis. This SSI will greatly expand the capabilities of this framework beyond ground state bulk electronic structure and energy calculations, targeting developmental efforts on three key focus areas of great interest to interface materials science: (i) Ab-initio thermodynamics of surfaces and interfaces; ii) Advanced methods for materials kinetics and diffusion at materials interfaces; and iii) Automated algorithms for structural construction of grain boundary and post data-processing and analysis. Ultimately, to expand its usage to various research areas, the proposed aimcapy software framework will be designed to interface with any energy evaluation engines (ab initio and force-field-based classical mechanics codes) with minimal changes of the source.