Our codes

This page contains a list of codes developed in our laboratory.

USPEX (authors: A.R. Oganov, A.O. Lyakhov, Q. Zhu, Z. Allahyari, P. Bushlanov, C. W. Glass, G.R. Qian and others)

We have created and keep developing the USPEX code — a leading code for computational materials discovery. Visit separate page for detailed information.

AICON (authors: Tao Fan)

The AICON program allows for fast and accurate calculations of lattice thermal conductivity.

For more information you can visit AICON Github page.

FPTE (authors: Mahdi Davari)

The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not limited to stress-strain method for getting second order elastic tensors using DFT package VASP as well as, ab initio molecular dynamic method for temperature dependent elastic constatns.

For more information you can visit FPTE Github page.

MendS (authors: Zahed Allahyari and Artem R. Oganov)

A code based on coevolutionary Mendelevian search for compounds with optimal properties, among all possible compounds of all elements.

For more information you can consult article in npj Computational Materials.

GTTP (authors: Sergei Pozdniakov)

LAMMPS-based implementation of our fast general 2-3-body machine learning interatomic potential.

For more information you can consult arXiv.org article.

Automag (authors: Michele Galasso and Artem R. Oganov)

Automatic search for the most stable magnetic state of a given structure.

For more information you can visit Automag Github page.

xrpostprocessing (author: Michele Galasso)

Scripts for X-ray postprocessing with USPEX.

For more information you can visit xrpostprocessing Github page.

a2f (author: Grigoriy Shutov)

Python scripts for Eliashberg function calculation and further analysis of the parameters of superconducting state.

For more information you can visit a2f Github page.