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USPEX 工具和实用程序

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
Fingerprints 2.0 New version of the Fingerprints utility.
Multifingerprint Calculation of average quasi-entropy, A-order and S-order. 2015-12-08
POSCAR2CIF POSCAR to CIF format converter. 2015-12-08
CIF2POSCAR CIF to POSCAR format converter. 2014-06-04
XSF2POSCAR XSF (XCRYSDEN) to POSCAR format converter. 2015-12-08

Properties calculation

Last updated
Hardness ML Machine learning utility to calculate elastic moduli, hardness and fracture toughness from the crystal structure. 2021-09-09
Hardness 3.0 Hardness and fracture toughness calculation from elastic tensor or average elastic constants. 2021-02-17
Hardness 2.0 Hardness calculation 2015-12-02
Hardness Hardness calculation. 2015-04-26
EELS Calculation of the Electron Energy Loss Spectrum (EELS). 2015-12-08

Molecular crystals

Last updated
MOL precheck Precheck USPEX MOL_1 files. 2014-05-28
Zmatrix Conversion of XYZ-file to USPEX MOL_1 file. 2022-11-21
Zmatrix 2.0 New version of the Zmatrix utility. 2022-11-21


Last updated
Substrate preparation of substrate from a POSCAR file and specified Miller indices,
thickness of the slab, and shift.
Grain boundaries preparation of grain boundary substrate from a POSCAR file θ°, [h0, k0, l0], (hn, kn, ln)


Last updated
Input generator USPEX INPUT.txt generator. 2015-05-11
Volume estimation estimation of volume as a function of pressure. 2015-04-26
Pressure-composition phase diagram Approximates pressure-composition phase diagram given the extended convex hull at one pressure. 2021-07-08
USPEX manual USPEX online manual. 2021-07-28
Chinese version of USPEX online manual. Chinese version of USPEX manual 2021-07-08
USPEX examples USPEX examples. 2015-09-29