Miroslav Lebeda

uMLIP-Interactive. GUI for running simulations with universal MLIPs (MACE, CHGNet, SevenNet, Nequix, ORB, MatterSim, UPET, GRACE)

atat-sqs-gui. Interactive interface for preparing and analyzing files for generation of special quasirandom structures (SQS) using ATAT mcsqs

xrdlicious. Online calculator of partial radial distribution function (PRDF), global RDF, and XRD/ND patterns for crystal structures.

xrd-rust. Calculate XRD patterns based on XRDCalculator in pymatgen, but using Rust for certain parts, making it about > 10x faster.

VASP_scripts. Collection of useful bash and python scripts for preparing calculations with VASP

Creating-Surface-Slab-using-ASE. Python script that creates surface slab using ASE

xrd-file-converter. Online tool for converting XRD data files between formats (.xrdml, .ras, .raw, .xy) and between different X/Y axis (different wavelengths, d-spacing, q-spacing, automatic - divergence slits)

icet-sqs-gui. GUI for generation of special quasirandom structures (SQS) using Icet package

convergence-vasp-gui. GUI for automatic creation of POTCAR for POSCAR and calculations energy cut-off (Ecut) and k-space sampling convergence in VASP.

Automatically-find-interstitial-sites. Automatically identify interstitial sites within a crystal structure and place interstitial atoms at the positions that are either the farthest apart or closest together

GUI-point-defects. Application for creating supercells and random point defects in crystal structures

PRDF-CP2K-LAMMPS. GUI for calculating partial radial distribution functions (PRDF) and RDF from CP2K XYZ or LAMMPS trajectories