High-Throughput Simulation

Review focus¶

• High-throughput motivation, chemical space, and accelerated materials discovery

• Workflow design: data selection, generation, storage, analysis, and iteration

• Candidate generation from databases, substitution, random generation, and low-fidelity screening

• Automation scripts, workflow systems, reproducibility, and high-throughput infrastructure

• Formation energy, convex hull, Gibbs free energy, entropy, and phase diagrams

• Screening, stability analysis, and materials discovery

Where to review in this book¶

• High-Throughput Overview

• Introduction

• Workflow

• Data Mining

• Thermodynamics

• High-Throughput Notebook