A Python module for fast computation of 2D and 3D radial distribution functions (RDFs).
Predict the Critical Temperature of a Superconductor
polypy - Analysis Tools for Solid State Molecular Dynamics and Monte Carlo Trajectories
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.
Supporting code and sample data for manuscript on anomalous ion transport in beta''- and beta-aluminas.
A set of half automated MATLAB scripts for performing analysis of thermal data (TGA, DSC) and obtaining a kinetic triplet for every reaction stage
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
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
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.
Feature additions to CP2K-6.1
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