# 6. Online utilities¶

We have created a number of useful online utilities, which can be used for preparing USPEX input and for post-processing. The utilities are available at:

Below you can find information about each one of them.

## 6.1. Structure characterization¶

Here we have 5 utilities:

Fingerprints — the utility calculates and plots fingerprint function, which is a crystal structure descriptor, a 1D-function related to the pair correlation function and diffraction patterns. It does not depend on absolute atomic coordinates, but only on interatomic distances. Small deviations in atomic positions will influence the fingerprint only slightly,

*i.e.*it is numerically robust.Multifingerprint — the utility calculates average quasi-entropy, A-order(average atomic order parameter) and S-order(whole-structure order parameter) for a set of structures. Also it filters unique structures by cosine distances difference \(\geq\) 0.003, identifies the symmetry of these structures and lists them in the

`uniq_gatheredPOSCARS`

file.POSCAR2CIF — determines space group and prepares a

`CIF`

file from a POSCAR file.CIF2POSCAR — prepares a

`POSCAR`

file from a`CIF`

file.XSF2POSCAR — prepares a

`POSCAR`

file from a`XCRYSDEN`

file.

## 6.2. Properties calculations¶

Here we have 2 utilities:

## 6.3. Molecular crystals¶

Here we have 2 utilities:

MOL precheck — the utility allows you to check files before running USPEX for molecular crystals.

Zmatrix — the utility converts file to USPEX file.

## 6.4. Surfaces¶

Substrate — a
program which prepares a substrate from a `POSCAR/CIF`

file, given Miller indices,
thickness of the layer, and shift. The resulting `POSCAR`

file can be used for
as a substrate for surface calculations ( `dim=2`

).

## 6.5. Miscellaneous¶

Here we have the following:

Input generator — USPEX

`input.uspex`

generator. The utility can help beginners to create a correct input for USPEX calculations.Volume estimation — the utility estimates volumes of non-molecular and molecular crystals for USPEX (for

`input.uspex`

file).USPEX manual — online version of this manual.

USPEX examples — archives with USPEX examples.

Pressure-composition phase diagram — This program uses the Linear Approximation of Enthalpy (LAE) to calculate the approximate pressure-composition phase diagram from USPEX results from just one pressure.