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1. uMLIP-Interactive uMLIP-Interactive Public

   Interface for simulations and standalone Python script generation with universal machine-learning interatomic potentials (MACE, CHGNet, SevenNet, NequIP, ORB, Allegro, MatterSim, UPET, GRACE, UMA, …

   Python 45 6

2. xrdlicious xrdlicious Public

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

   Python 11 3

3. atat-sqs-gui atat-sqs-gui Public

   SimplySQS: An interactive interface for preparing and analyzing files for generation of special quasirandom structures (SQSs) using ATAT mcsqs

   Python 22 5

4. xrd-file-converter xrd-file-converter Public

   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)

   Python 5 1

5. VASP_scripts VASP_scripts Public

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

   Python 4

6. xrd-rust xrd-rust Public

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

   Python 10