Stars
Sharing of experimental data for validating computational methods as part of the BEST-CSP project, see https://www.cost.eu/actions/CA22107
ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.
A program for generating ordered or disordered tilings and their "scattering" patterns.
macromolecular crystallography library and utilities
FAIR Chemistry's library of machine learning methods for chemistry
A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework
A publication-quality web-based tool for analyzing coordination geometry in metal complexes using Continuous Shape Measures (CShM).
Rust multi‑backend OCR/VLM engine (DeepSeek‑OCR-1/2, PaddleOCR‑VL, DotsOCR) with DSQ quantization and an OpenAI‑compatible server & CLI – run locally without Python.
Generic browser-based GUI for processing diffraction data using multiple reduction packages
Quantum chemistry program executor and IO standardizer (QCSchema).
A collection of layouts for specific beamlines and instruments
pcxod / cctbx_project
Forked from cctbx/cctbx_projectComputational Crystallography Toolbox
JupyterLite demo deployed to GitHub Pages 🚀
JupyterLite template repository with xeus kernels and pre-installed packages
Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python
Software to calculate atomic scattering factors and properties for Quantum Crystallography
MatterSim: A deep learning atomistic model across elements, temperatures and pressures.
An educational tool showing in realtime the webcam image and the intensity of its Fourier Transform next to it.
Material used during the Scientific Computing Group's C/C++ course in the Dept. of Computer Science, Durham University, September 11-22 2023