solid-state-chemistry

There are 0 repository under solid-state-chemistry topic.

by256 / rdfpy
A Python module for fast computation of 2D and 3D radial distribution functions (RDFs).
chemistry pair-correlation-function pair-distribution-function particles physics radial-distribution-function rdf scattering solid-state-chemistry solid-state-physics
Language:Python 25
khamidieh / predict_tc
Predict the Critical Temperature of a Superconductor
machine-learning solid-state-chemistry solid-state-physics superconductivity
Language:R 25
Linqiaosong / Fermi-Softness-for-VASP
A script for calculating Fermi-Softness.
solid-surface solid-state-chemistry
Language:Python 13
symmy596 / Polypy
polypy - Analysis Tools for Solid State Molecular Dynamics and Monte Carlo Trajectories
monte-carlo-simulation molecular-dynamics-simulation materials-science solid-state-chemistry solid-state-physics simulation chemistry
Language:Python 11
bobleesj / structure-analyzer-featurizer
An interactive Python application for generating geometric features of interatomic distances, atomic environment information, and coordination numbers from .cif files
cif featurizer materials-informatics data-science machine-learning solid-state-chemistry
Language:Python 8
apoletayev / anomalous_ion_conduction
Supporting code and sample data for manuscript on anomalous ion transport in beta''- and beta-aluminas.
molecular-dynamics python materials-science batteries solid-state-chemistry molecular-dynamics-simulation statistical-mechanics conductivity lammps
Language:Python 7
bobleesj / cif-bond-analyzer
An interactive Python script that computes the minimum atomic bonding distances from sites, generating histograms and pair counts.
crystal-structure high-throughput materials-infomatics machine-learning solid-state-chemistry
Language:Python 7
lmmentel / panthera
Python package for computing thermochemical properties of molecules and solids in the anharmonic approximation.
python chemistry thermochemistry anharmonicity vibrations enthalpy entropy solid-state-chemistry molecules
Language:Python 5
symmy596 / Advanced_Practical_Chemistry_Teaching
University of Bath third year advanced practical chemistry teaching material - 2018
teaching-materials teaching-tool computational-chemistry molecular-dynamics solid-state-chemistry
Language:Jupyter Notebook 5
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
alim dsc dtg friedman kas kinetic-modeling ofw solid-state-chemistry tga thermal-analysis kinetic-compensation-effect master-plots vyazovkin
Language:MATLAB 5
bobleesj / composition-analyzer-featurizer
An interactive Python script that generates chemical compositional features and provides tools for filtering, sorting, and merging data.
chemical-formula composition-data featurizer high-throughput materials-infomatics solid-state-chemistry
Language:Python 4
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.
solid-state-physics solid-state-chemistry crystallography xray-crystallography vasp-poscar vasp
Language:C++ 3
dupuislab / CP2K
Feature additions to CP2K-6.1
cp2k computational-chemistry solid-state-chemistry electron-transfer
Language:Fortran 0
talhatallat / Solid-State-Electronics
diffusion fermi-dirac-distribution fermi-level ic-resistor lattice-plane miller-indices reverse-biased-pn-junction semiconductor-physics solid-state-chemistry solid-state-physics