USPEX代码

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.

If you use USPEX in your work, please cite:

• Oganov A.R., Glass C.W. (2006).
  Crystal structure prediction using ab initio evolutionary techniques: principles and applications.
  J. Chem. Phys. 124, art. 244704 (pdf-file)
• Oganov A.R., Lyakhov A.O., Valle M. (2011).
  How evolutionary crystal structure prediction works - and why.
  Acc. Chem. Res. 44, 227-237 (pdf-file)
• Lyakhov A.O., Oganov A.R., Stokes H.T., Zhu Q. (2013).
  New developments in evolutionary structure prediction algorithm USPEX.
  Comp. Phys. Comm. 184, 1172-1182 (pdf-file)

STMng (authors: Mario Valle)

The STMng program was developed by Mario Valle and is well suited for visualizing results of USPEX.

Download program for Windows.

Download program for Linux.

If you use STMng in your work, please cite:

• Mario Valle (2005).
  STM3: a chemistry visualization platform.
  Z. Kristallogr. 220, 585–588 (pdf-file)

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.

If you use AICON in your work, please cite:

• Fan T., Oganov A.R. (2020).
  AICON: a program for calculating thermal conductivity quickly and accurately. Comp. Phys, Comm. 251, 107074. (pdf-file)
• Fan T., Oganov A.R. (2021).
  AICON2: A program for calculating transport properties quickly and accurately. Computer Phys. Comm. 266, 108027(pdf-file)

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 the article.

GTTP (authors: Sergei Pozdniakov)

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

For more information you can consult the 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.

If you use Automag in your work, please cite:

• Galasso M., Oganov A.R. (2023).
  Automag: an automatic workflow software for calculating the ground magnetic state of a given struture and estimating its critical temperature. Comp. Phys. Commun., 283, 108571. (pdf-file)

xrpostprocessing (author: Michele Galasso)

Scripts for X-ray postprocessing with USPEX.

For more information you can visit xrpostprocessing Github page.

If you use xrpostprocessing in your work, please cite:

• Semenok D.V., Chen W., Huang X., Zhou D., Kruglov I.A., Mazitov A.B., Galasso M., Tantardini C., Gonze X., Kvashnin A.G., Oganov A.R., Cui T. (2022).
  Sr-Doped Molecular Hydrogen: Synthesis and Properties of SrH22. Adv. Mater., 34, 2200924. (pdf-file)

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.

SUPERHEX (author: Mojtaba Alaei)

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.