Leveraging Cheminformatics Strategies for Inorganic Discovery: Application to Redox Potential Design

Abstract

Virtual high throughput screening, typically driven by first-principles, density functional theory calculations, has emerged as a powerful tool for the discovery of new materials. Although the computational materials science community has benefited from open source tools for the rapid structure generation, calculation, and analysis of crystalline inorganic materials, software and strategies to address the unique challenges of inorganic complex discovery have not been as widely available. We present a unified view of our recent developments in the open source molSimplify code for inorganic discovery. Building on our previous efforts in the automated generation of highly accurate inorganic molecular structures, first-principles simulation, and property analysis to accelerate high-throughput screening, we have recently incorporated a neural network that both improves structure generation and predicts electronic properties prior to first-principles calculation. We also provide an overview of how multimillion ...