A flexible Python library for atomic structure generation.
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Updated
Jul 6, 2023 - Python
A flexible Python library for atomic structure generation.
Quantum-CODEX is a proof-of-concept WebApp, CLI and API for sharing, archiving, and annotating computational materials science projects.
Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)
Metadata logging and data curation for multidimensional photoemission spectroscopy (MPES)
Paper with code for screening ion and electron insulators (IEIs).
Computational Materials Science Toolkit
An object-oriented Python wrapper for the Machine Learning DYnamics package
Webinar Talk on Blender and 3D Graphics at the Henry Royce Institute, The University of Manchester, UK
nglview wrapper for crystal structure
build, analyse and visualise atomistic structures for materials science
Analysis code for Soleil ARPES Data
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.
A simple python script for parsing [CASTEP](http://www.castep.org/) output files especially for ELNES calculations.
Codebase for Synthesis Project API server
A workflow-style system to run Votca XTP
Microstructure Characterization and Reconstruction in Python
A document-level information extraction pipeline for layered cathode materials for sodium-ion batteries.
This repository contains research on multi-fidelity Bayesian optimization, that I have presented on the Physics Days 2022
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