For analysis and modelling of surface characterisation data.
-
Updated
Nov 9, 2021 - MATLAB
For analysis and modelling of surface characterisation data.
Convert rotation representations (Fortran version)
A flexible Python library for atomic structure generation.
This repository contains organizational notes and details for the CECAM MADICES workshop, 7th-9th February 2022.
The VASP input files for my Master's Thesis investigating Magnetic Metal-Organic Frameworks
Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)
Quantum-CODEX is a proof-of-concept WebApp, CLI and API for sharing, archiving, and annotating computational materials science projects.
Analysis code for Soleil ARPES Data
A simple composition-based feature vectorization utility in Julia
Interface to data on elements of the periodic table
CrystalReader is a program to read and extract data from .castep, .cif and .phonon files, with the potential to be reused to read any kind of data files.
Adaptation of SerialTrack for 2D x-ray transmission images
A simple python script for parsing [CASTEP](http://www.castep.org/) output files especially for ELNES calculations.
A spin-off code of the 'Voronoi PCC Analyser' software project. Created as a simulation tool for nucleation-and-growth (NAG) structure evolution processes based on the discrete combinatorial representation of 2D and 3D polycrystalline materials.
Probabilistic machine learning for reconstruction and parametrization of electronic band sturcture from photoemission spectroscopy data
Metadata logging and data curation for multidimensional photoemission spectroscopy (MPES)
Paper with code for screening ion and electron insulators (IEIs).
Add a description, image, and links to the materials-science topic page so that developers can more easily learn about it.
To associate your repository with the materials-science topic, visit your repo's landing page and select "manage topics."