Procesa patrones de difracción de forma semiautomágica con XDS.

Builds a dichromatic pattern of twinning (type I and type II) for the space group P2/m

Bunch of python and bash scripts to greatly simplify CrystFEL-based SFX/SSX data processing

Solid state physics project for DIPC

Using fast_dp @ work to test on cbf and hdf5 files.

A flexible Python library for atomic structure generation.

SpecXY is a user-friendly software solution for preparing, editing, extracting and comparing (spatially resolved) spectral datasets

Preliminary investigation of machine learning techniques to perform parameters estimation for cube type crystal structure.

Scripts to faciliate programmatic dimer and cluster generation with CLUSTERGEN

Normalization of Hirshfeld surface fingerprint maps, quantification and display of pairwise differences of them.

A grid segmentation algorithm for clustering crystal structures using diffraction patterns. Useful in material science and nanotechnology, this code enables detailed analysis of crystals for research and industrial applications.

This Python code generates a Combinatorial Discrete Cell Complex for the slip planes arrangement in FCC and BCC lattices as a set of Adjacency and Incidence matrices

Faster parallel processing pipeline

The CX-ASAP website

Multiview opinion fusion machine learning (MvOF-ML) for automatically identifying crystal systems from electron diffraction patterns.

A Program for the Calculation of Effective One-Particle Potentials (OPPs)

Tutorials of OctaDist.

CCD is a web application that facilitates protein crystallography experiments. In this repository you can find the core of the application.

Fast PyTorch-accelerated simulation of the diffraction patterns

Compute Voronoi-based metrics of Crystal Lattices