logo
USPEX


USPEX 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. 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015)
Multifingerprint: calculation of average quasi-entropy, A-order and S-order. 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015)
POSCAR2CIF: POSCAR to CIF format converter. 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015)
CIF2POSCAR: CIF to POSCAR format converter. 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015)
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. 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015)
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. 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015)
Zmatrix: conversion of XYZ-file to USPEX MOL_1 file. 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015)

Surfaces:

Last updated:
Substrate: preparation of substrate from a POSCAR file and specified Miller indices,
thickness of the slab, and shift.
2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015)

Miscellaneous:

Last updated:
Input generator: USPEX INPUT.txt generator. 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 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 (PDF versions: English, Chinese).
USPEX examples: USPEX examples. 2015-09-29 14:44:02 -0400 (Tue, 29 Sep 2015)



Last updated: 2016-02-02 10:34:02 -0500 (Tue, 02 Feb 2016)