Simon Clark's starred repositories
BattMo-gui
BattMo GUI development
SEI_builder
This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the crystal grains of the inorganic salts formed during the SEI's reaction.
SEI-Model-Active-Learning
Workflow for Solid Electrolyte Interface (SEI) model within Active Learning approach
densityNEB
Code for calculating the path of least resistance between two points in a scalar field using nudged elastic band.
aiidalab-qe
AiiDAlab App for Quantum ESPRESSO
FAIRBatteryData
This respository contains resources and examples for generating Findable, Accessible, Interoperable, and Reusable (FAIR) battery data.
battery-data-toolkit
Utilities for reading and manipulating battery testing data
domain-electrochemistry
An EMMO domain ontology for electrochemical systems, materials, methods, and data.
domain-battery
A battery domain ontology based on EMMO containing information on the whole battery.
battery-archive-sandbox
This repository contains the python code, redash image, and SQL queries to build a site like BatteryArchive.org on any Linux computer.