Automation in DFT-based computational materials science

Automation simplifies the use of computational materials science software and makes it accessible to a wide range of users. This enables high-throughput calculations and makes it easier for non-specialists to enter computational materials science. However, increasing automation also poses threats that should be considered while interacting with automated procedures. Automation simplifies the use of computational materials science software and makes it accessible to a wide range of users. This enables high-throughput calculations and makes it easier for non-specialists to enter computational materials science. However, increasing automation also poses threats that should be considered while interacting with automated procedures.