Structure characterization: |
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| Fingerprints: | generation of fingerprint from POSCAR file. | |
| Multifingerprint: | calculation of average quasi-entropy, A-order and S-order. | |
| POSCAR2CIF: | POSCAR to CIF format converter. | |
| CIF2POSCAR: | CIF to POSCAR format converter. | |
| XSF2POSCAR: | XSF (XCRYSDEN) to POSCAR format converter. | |
Properties calculation: |
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| Hardness: | hardness calculation. | |
| EELS: | calculation of the Electron Energy Loss Spectrum (EELS). | |
Molecular crystals: |
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| MOL precheck: | precheck USPEX MOL_1 files. | |
| Zmatrix: | conversion of XYZ-file to USPEX MOL_1 file. | |
Surfaces: |
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| Substrate: | preparation of substrate from a POSCAR file and specified Miller indices, thickness of the slab, and shift. |
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| Grain boundaries: | preparation of grain boundary substrate from a POSCAR file θ°, [h0, k0, l0], (hn, kn, ln) | N/A |
Miscellaneous: |
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| Input generator: | USPEX INPUT.txt generator. | |
| Volume estimation: | estimation of volume as a function of pressure. | |
| USPEX manual: | USPEX online manual (PDF versions: English, Chinese). | |
| USPEX examples: | USPEX examples. | |