A Python module for fast computation of 2D and 3D radial distribution functions (RDFs).
Predict the Critical Temperature of a Superconductor
A LOBSTER's postprocessor that can automatically plot the output from Local-Orbital Basis Suite Towards Electronic-Structure Reconstruction (available via http://cohp.de/)
A script for calculating Fermi-Softness.
polypy - Analysis Tools for Solid State Molecular Dynamics and Monte Carlo Trajectories
A set of half automated MATLAB scripts for performing analysis of thermal data (TGA, DSC) and obtaining a kinetic triplet for every reaction stage
Supporting code and sample data for manuscript on anomalous ion transport in beta''- and beta-aluminas.
Python package for computing thermochemical properties of molecules and solids in the anharmonic approximation.
University of Bath third year advanced practical chemistry teaching material - 2018
PNcsp+: A Periodic Number-Based Crystal Structure Prediction Method Enhanced by Machine Learning
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.
Loads Crystallography Open Database structures, filters them for CHGNet, and streams live relaxations after substitution, vacancy or strain edits. 27.8% of COD qualifies.
Statistical and deep learing regressor models for predicting the magnetic moments of intermetallic compounds
Generate CRYSTAL input files from output files (previous calculation) with customizable parameters for various types of calculations.
Combinatorial enumeration of NaCl-type superstructures. Generates cation arrangements in cubic fragments (CF4 to CF108) with global/local valence balance. Reproduces γ-LiFeO₂, β-Li₂CuZrO₄, α-NaFeO₂, LiVO₂ structures.
A lightweight Python package for converting between fractional and Cartesian coordinates, supporting both forward and inverse transformations.
Voronoi-based coordination analysis with area and ICOBI filtering for chemically meaningful neighbor detection.
CrIStMa — Crystallographic Infrastructure for Structures and Materials. Beta · Python 3.11+ · NumPy-only scientific library.
Feature additions to CP2K-6.1
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