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matplotlib_for_papers

Handout for the tutorial "Creating publication-quality figures with matplotlib"

matscholar

Public API for the Materials Scholar database

matscholar-web

Code for the Materials Scholar website

mdcluster

This repo contains matlab code for performing density based clustering analysis

mpmorph

MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently under development. It relies heavily on tools developed by the Materials Project (pymatgen, custodian, fireworks) and atomate.

optimization_in_python

Tutorial on "Modern Optimization Methods in Python"

propnet

A knowledge graph for Materials Science.

pybliometrics

Python-based API-Wrapper to access Scopus

pyeis

PyEIS: A Python-based Electrochemical Impedance Spectroscopy simulator and analyzer

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

pymatgen-diffusion

This add-on to pymatgens provides tools for analyzing diffusion in materials.

pymatgen_examples

Some examples of using pymatgen code

python-patterns

A collection of design patterns/idioms in Python

q-e

Mirror of the Quantum ESPRESSO repository

quantum-espresso-tutorial-2019-projects

scikit-learn

scikit-learn: machine learning in Python

softx_2019_387

M-SPARC: MATLAB-Simulation Package for Ab-initio Real-space Calculations. To cite this software publication: https://www.sciencedirect.com/science/article/pii/S2352711019303966

t_extract_oszicar_aimd_vasp

when you do MD (e.g. AIMD using VASP with canonical ensemble), you will get many data in the OUTCAR and OSZICAR files. One of them is the temperature that you may need to plot vs time to see if equilibriation happens or not. To extract only T from the files requires you to write simple commands. Here, I attach these commands.

tensorflow

Computation using data flow graphs for scalable machine learning

tf-stanford-tutorials

This repository contains code examples for the course CS 20SI: TensorFlow for Deep Learning Research.

universal-battery-database

Open source Li-ion data management and modelling software

uq-course

An introduction to uncertainty quantification