A Python module for fast computation of 2D and 3D radial distribution functions (RDFs).
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Updated
Dec 23, 2023 - Python
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
University of Bath third year advanced practical chemistry teaching material - 2018
Python package for computing thermochemical properties of molecules and solids in the anharmonic approximation.
Supporting code and sample data for manuscript on anomalous ion transport in beta''- and beta-aluminas.
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.
A set of half automated MATLAB scripts for performing analysis of thermal data (TGA, DSC) and obtaining a kinetic triplet for every reaction stage
Feature additions to CP2K-6.1
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