GUI for running simulations with universal machine learning interatomic potentials (MACE, CHGNet, SevenNet, Nequix, ORB, MatterSim, PET-MAD))

Online application for creating supercells and random point defects in crystal structures

Interactive interface for preparing and analyzing files for generation of special quasirandom structures (SQS) using ATAT mcsqs

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

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)

Scripts for generating SQS structures and running uMLIP-based structure optimizations for the Ti-23Nb-0.7Ta-2Zr gum-metal alloy.

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

Prepare Python script to calculate fingerprints on crystal structures and convert them into 2D space with t-SNE

For lecture - Plot data in interactive graph

SDTrimSP output analysis of depth distributions for simulations of ion implantation

GUI for generation of special quasirandom structures (SQS) using Icet package

Interactive visualization of crystallographic plane relationships between austenite and martensite NiTiHf shape memory alloy phases

Online interface for quick VASP output files analysis

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

Picturam, současný tanec, inspirováno dílem 'Poslední večeře' Leonarda da Vinci

Krystalografická společnost, otázky

Picturam

Math Dung For Fun

XRDlicious Subtool: Match Experimental XRD Patterns with Structures from the Materials Project, COD, and AFLOW Databases

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

Just my site

Picturam website

Online GUI for creating crystal surface slabs using ASE

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

Python script that creates surface slab using ASE

Selecting distinct set of structures

Some useful Bash scripts

Computes minimum atomic distance for each structure in a dataset