# Parametrically Constrained Geometry Relaxations for High-Throughput Materials Science

## TL;DR

This paper introduces a flexible parametric relaxation method that maintains symmetry constraints during electronic-structure calculations, significantly accelerating high-throughput materials discovery even with broken symmetries.

## Contribution

The authors develop a generalizable parametric relaxation scheme that preserves symmetry constraints at any level, improving relaxation efficiency for distorted structures.

## Key findings

- Successfully relaxes metastable structures
- Reduces relaxation steps by an order of magnitude
- Enhances high-throughput materials screening

## Abstract

Reducing parameter spaces via exploiting symmetries has greatly accelerated and increased the quality of electronic-structure calculations. Unfortunately, many of the traditional methods fail when the global crystal symmetry is broken, even when the distortion is only a slight perturbation (e.g. Jahn-Teller like distortions). Here we introduce a flexible and generalizable parametric relaxation scheme, and implement it in the all-electron code FHI-aims. This approach utilizes parametric constraints to maintain symmetry at any level. After demonstrating the method's ability to relax metastable structures, we highlight its adaptability and performance over a test set of 359 materials, across thirteen lattice prototypes. Finally we show how these constraints can reduce the number of steps needed to relax local lattice distortions by an order of magnitude. The flexibility of these constraints enables a significant acceleration of the high-throughput searches for novel materials for numerous applications.