Predict the Critical Temperature of a Superconductor

A Python module for fast computation of 2D and 3D radial distribution functions (RDFs).

A script for calculating Fermi-Softness.

polypy - Analysis Tools for Solid State Molecular Dynamics and Monte Carlo Trajectories

An interactive Python application for generating geometric features of interatomic distances, atomic environment information, and coordination numbers from .cif files

An interactive Python script that computes the minimum atomic bonding distances from sites, generating histograms and pair counts.

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

An interactive Python script that generates chemical compositional features and provides tools for filtering, sorting, and merging data.

A set of half automated MATLAB scripts for performing analysis of thermal data (TGA, DSC) and obtaining a kinetic triplet for every reaction stage

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.

Feature additions to CP2K-6.1

LitMove (Lithium Movement) is an analysis code that maps Li-ions belonging to a structure to a defined reference structure and detects their movement (specifically from MD or NEB results), including to which tuple and cage the Li-ions belong. The aim is to study the diffusion pathways of Li-ions in a solid-state electrolyte.

A lightweight Python package for converting between fractional and Cartesian coordinates, supporting both forward and inverse transformations.