USPEX Tutorial

This tutorial demonstrates how to use a TACE model within USPEX.

Since USPEX currently does not provide a direct external MLIP interface, we integrate TACE through the following workflow:

USPEX -> LAMMPS-ML-IAP -> TACE

At present (as of May 8, 2026), we restrict support to USPEX-v10.5, since USPEX-2025 does not yet provide LAMMPS support.

USPEX can be obtained from the official website:

https://uspex-team.org/en

To use this workflow, both USPEX and LAMMPS must be installed. Currently, only NVIDIA GPUs (not allow cpu) are supported.

Step 1: Install USPEX

# Install TACE with Python 3.9 when using USPEX-v10.5,
# since Python 3.9 is the highest USPEX-v10.5 supported Python version.

tar -xvf USPEX-10.5.tar.gz
cd USPEX_v10.5
bash install.sh
# ...

Step 2: Install LAMMPS

See LAMMPS-ML-IAP Tutorial.

Step 3: Example

mkdir test
cd test

# Generate the USPEX tutorial input files
USPEX -c 04

# Modify the USPEX input file and the LAMMPS input file
# according to your own requirements
# ...

# Run USPEX
USPEX -r