Our codes

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

The STMng program for visualization of USPEX results.

Download program for Windows.

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

For more information you can visit download>AICON Github page.

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.

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.

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

For more information you can consult arXiv.org article.

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

For more information you can visit Automag Github page.

Scripts for X-ray postprocessing with USPEX.

For more information you can visit xrpostprocessing Github page.

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

For more information you can visit a2f Github page.

Supercell Optimization for Heisenberg Exchange Calculations (SUPERHEX) is a code designed to generate the smallest possible supercell structures for mapping ab initio results (such as DFT) to the Heisenberg Hamiltonian, facilitating the derivation of exchange interactions.

For more information you can visit SUPERHEX Github page.