# CE Screen: an energy-based structure selection method

## TL;DR

CE Screen is an energy-based structure selection tool that accelerates doping calculations by combining first principles and cluster expansion, integrated into a user-friendly high-throughput platform.

## Contribution

The paper introduces CE Screen, a novel method that improves doping computation efficiency by integrating cluster expansion with first principles calculations in a user-friendly platform.

## Key findings

- Significantly reduces computation time for doping structures
- Accurately predicts energies for multiple doping configurations
- Easily integrated into high-throughput calculation workflows

## Abstract

We have developed a method to improve the doping computation efficiency, this method is based on first principles calculations and cluster expansion. First principles codes produce highly accurate total energies and optimized geometries for any given structure. Cluster expansion method constructs a cluster expansion using partial first principles results and computes the energies for other structures derived from a parent lattice. Using this method, energies for multiple doping structures can be predicted quickly without series of first principles calculations. This method has been packaged into a tool named as CE Screen and integrated into MatCloud (A high-throughput first principles calculation platform). This makes the tool simple and easy for all the users.