solid-state-chemistry
There are 14 repositories under solid-state-chemistry topic.
by256/rdfpy
A Python module for fast computation of 2D and 3D radial distribution functions (RDFs).
khamidieh/predict_tc
Predict the Critical Temperature of a Superconductor
Linqiaosong/Fermi-Softness-for-VASP
A script for calculating Fermi-Softness.
symmy596/Polypy
polypy - Analysis Tools for Solid State Molecular Dynamics and Monte Carlo Trajectories
bobleesj/structure-analyzer-featurizer
An interactive Python script that generates geometric features of interatomic distances, atomic environment information, and coordination numbers.
apoletayev/anomalous_ion_conduction
Supporting code and sample data for manuscript on anomalous ion transport in beta''- and beta-aluminas.
lmmentel/panthera
Python package for computing thermochemical properties of molecules and solids in the anharmonic approximation.
symmy596/Advanced_Practical_Chemistry_Teaching
University of Bath third year advanced practical chemistry teaching material - 2018
bobleesj/cif-bond-analyzer
An interactive Python script that computes the minimum atomic bonding distances from sites, generating histograms and pair counts.
kirkster96/atomic-nearest-neighbors
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.
bobleesj/composition-analyzer-featurizer
An interactive Python script that generates chemical compositional features and provides tools for filtering, sorting, and merging data.
Xenozite/Thermokinetics-Toolset
A set of half automated MATLAB scripts for performing analysis of thermal data (TGA, DSC) and obtaining a kinetic triplet for every reaction stage
dupuislab/CP2K
Feature additions to CP2K-6.1