USPEX tools and utilities

Here is the list of utilities that can be useful for pre- and post-processing of USPEX calculations:

Structure characterization

Last updated
Fingerprints Generation of fingerprint from POSCAR file. 2015-12-10 00:35:31 -0500 (Thu, 10 Dec 2015)
Fingerprints 2.0 New version of the Fingerprints utility.
Multifingerprint Calculation of average quasi-entropy, A-order and S-order. 2015-12-08 12:19:57 -0500 (Tue, 08 Dec 2015)
POSCAR2CIF POSCAR to CIF format converter. 2015-12-08 12:19:57 -0500 (Tue, 08 Dec 2015)
CIF2POSCAR CIF to POSCAR format converter. 2014-06-04 16:51:48 -0400 (Wed, 04 Jun 2014)
XSF2POSCAR XSF (XCRYSDEN) to POSCAR format converter. 2015-12-08 15:04:47 -0500 (Tue, 08 Dec 2015)

Properties calculation

Last updated
Hardness Hardness calculation. 2015-04-26 22:27:40 -0400 (Sun, 26 Apr 2015)
Hardness 2.0 Hardness calculation using the new method implemented in Python.
EELS Calculation of the Electron Energy Loss Spectrum (EELS). 2015-12-08 21:43:21 -0500 (Tue, 08 Dec 2015)

Molecular crystals

Last updated
MOL precheck Precheck USPEX MOL_1 files. 2014-05-28 18:48:48 -0400 (Wed, 28 May 2014)
Zmatrix Conversion of XYZ-file to USPEX MOL_1 file. 2015-03-20 13:37:11 -0400 (Fri, 20 Mar 2015)
Zmatrix 2.0 New version of the Zmatrix utility.

Surfaces

Last updated
Substrate preparation of substrate from a POSCAR file and specified Miller indices,
thickness of the slab, and shift.
2014-05-28 18:48:48 -0400 (Wed, 28 May 2014)
Grain boundaries: preparation of grain boundary substrate from a POSCAR file θ°, [h0, k0, l0], (hn, kn, ln)

Miscellaneous

Last updated
Input generator USPEX INPUT.txt generator. 2015-05-11 21:20:34 -0400 (Mon, 11 May 2015)
Volume estimation estimation of volume as a function of pressure. 2015-04-26 02:26:42 -0400 (Sun, 26 Apr 2015)
USPEX manual USPEX online manual. 2018-01-26 09:00:00 -0500 (Fri, 26 Jan 2018)
USPEX manual (CH) Chinese version of USPEX manual (in pdf). 2017-06-22 18:15:29 -0500 (Thu, 22 Jun 2017)
USPEX examples USPEX examples. 2015-09-29 14:44:02 -0400 (Tue, 29 Sep 2015)