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 |
Surfaces
| Last updated | ||
|---|---|---|
| Substrate | preparation of substrate from a POSCAR file and specified Miller indices, thickness of the slab, and shift. |
2014-05-28 |
| 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 |
| 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 |