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1. mace-md-gui mace-md-gui Public

   GUI for running simulations (single-point energy, geometry optimization, elastic properties, phonons, genetic algorithm for point defects) with machine learning MACE, CHGNet, SevenNet, Nequix, or O…

   Python 7

2. xrdlicious xrdlicious Public

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

   Python 3

3. convergence-vasp-gui convergence-vasp-gui Public

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

   Python

4. VASP_scripts VASP_scripts Public

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

   Python 2

5. atat-sqs-gui atat-sqs-gui Public

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

   Python 3

6. Creating-Surface-Slab-using-ASE Creating-Surface-Slab-using-ASE Public

   Python script that creates surface slab using ASE

   Python 2