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seto77 / ReciPro

Star 185

The software ReciPro makes various crystallographic calculations, visualizes a crystal structure, simulates diffraction patterns and TEM image, indexes diffraction spots, plots stereographic projection, and so on.

crystallography cif crystal-structure electron-microscopy materials-science x-ray-diffraction space-group ebsd stereographic-projection electron-diffraction transmission-electron-microscopy neutron-diffraction mineralogy alchemi hrtem diffraction-simulations bloch-wave dynamical-diffraction cbed stem-edx
  • Updated Sep 6, 2026
  • C#

selvachandrasekaranselvaraj / materials-ai

Star 2

GPU-accelerated AI for solid-state battery materials discovery — GNN property prediction, graph diffusion DDPM, DeepMD MLMD, and NVIDIA ALCHEMI BCS/BMD NIM integration on NREL Kestrel H100

machine-learning deep-learning hpc cuda pytorch nvidia molecular-dynamics-simulation drug-discovery materials-science nvidia-cuda nvidia-gpu diffusion-model pytorch-geometric graph-neural-network alchemi alchemist-simulator generative-ai materials-science-simulations solid-state-battery
  • Updated May 15, 2026
  • Python

seto77 / Temari

Star 1

Open, relativistic off-diagonal ionization form factors F(s, E0) for quantitative STEM-EDX and ALCHEMI, with reproducible generation and executable data contracts, powered by a zero-dependency Julia atomic scattering engine.

reproducible-research julia scientific-computing edx electron-microscopy atomic-physics x-ray-scattering dirac-equation eels transmission-electron-microscopy alchemi electron-scattering generalized-oscillator-strength electron-energy-loss-spectroscopy atomic-structure
  • Updated Aug 26, 2026
  • Julia

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