A Python module for fast computation of 2D and 3D radial distribution functions (RDFs).
Predict the Critical Temperature of a Superconductor
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
A LOBSTER's postprocessor that can automatically plot the output from Local-Orbital Basis Suite Towards Electronic-Structure Reconstruction (available via http://cohp.de/)
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.
Generate CRYSTAL input files from output files (previous calculation) with customizable parameters for various types of calculations.
Statistical and deep learing regressor models for predicting the magnetic moments of intermetallic compounds
A lightweight Python package for converting between fractional and Cartesian coordinates, supporting both forward and inverse transformations.
Feature additions to CP2K-6.1
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