macromolecular crystallography library and utilities
Advanced Simulation Library - hardware accelerated multiphysics simulation platform.
Debye's scattering equation & other analysis of atomistic models.
The Swiss Army knife for carbohydrate structure validation, refinement and analysis
This repository is for a simple C++ console application that can read POSCAR files and print atomic distances between one atom and a selection of other atoms.
Compute Average Minimum Distances of Crystal Structures
Compute Voronoi-based metrics of Crystal Lattices
Algorithms for detwinning computationally twinned datasets using correlation coefficients
Optimisation of unit cell parameters in SHELXL ins- or res-file from geometric restraints (DFIX and DANG). This is a different implementation, but same concept as in https://github.com/JLuebben/CellOpt
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