JAMIP: an artificial-intelligence aided data-driven infrastructure for computational materials informatics

Abstract

Materials informatics has emerged as a promisingly new paradigm for accelerating materials discovery and design. It exploits the intelligent power of machine learning methods in massive materials data from experiments or simulations to seek new materials, functionality, and principles, etc. Developing specialized facilities to generate, collect, manage, learn, and mine large-scale materials data is crucial to materials informatics. We herein developed an artificial-intelligence-aided data-driven infrastructure named Jilin Artificial-intelligence aided Materials-design Integrated Package (JAMIP), which is an open-source Python framework to meet the research requirements of computational materials informatics. It is integrated by materials production factory, high-throughput first-principles calculations engine, automatic tasks submission and monitoring progress, data extraction, management and storage system, and artificial intelligence machine learning based data mining functions. We have integrated specific features such as an inorganic crystal structure prototype database to facilitate high-throughput calculations and essential modules associated with machine learning studies of functional materials. We demonstrated how our developed code is useful in exploring materials informatics of optoelectronic semiconductors by taking halide perovskites as typical case. By obeying the principles of automation, extensibility, reliability, and intelligence, the JAMIP code is a promisingly powerful tool contributing to the fast-growing field of computational materials informatics.

Keywords: Computational material; Data-driven; First-principles calculation; High-throughput calculation; Materials informatics.