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2d-matslab

A user-friendly Matlab app that imports, baselines, and peak fits Raman data for a wide variety of 2D materials (graphene, phosphorene, MoS2, WS2).

ai-assisted-discovering-high-strength-and-ductility-alloys-and-database-development

ai-feynman

aiida-explorer

Explore AiiDA databases through an interactive provenance browser

aiida-kkr

Code containing the AiiDA-KKR plugins and some workflows for the juDFT KKR codes.

aiida-lsmo

AiiDA workflows for the LSMO laboratory at EPFL

aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO

aiida-wannier90-workflows

A collection of advanced automated workflows to computer Wannier functions using AiiDA and the Wannier90 code

aiida-z2pack

Repository for the Z2pack AiiDA plugins and workflows.

aiidalab-qe

AiiDAlab App for Quantum ESPRESSO

aimd

airss-for-cathodes

Data for "Accelerating Cathode Material Discovery using ab initio Random Structure Searching"

ampl

The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.

amset

Electronic transport properties from first-principles calculations

arpes

Mirror of PyARPES (gitlab/lanzara-group/python-arpes) the open source ARPES analysis framework

arpescape

ARPEScape is a MATLAB-based app that contains a set of tools and functions for analysing the electronic structure of materials using photoelectron spectroscopy (PES) techniques, such as X-ray photoelectron spectroscopy (XPS) and angle-resolved photoelectron spectroscopy (ARPES).

arpespythontools

Explore, analyze, visualize Angle Resolved Photoemission Spectroscopy (ARPES) data.

arpys

ARPES data analysis tools

ase-espresso

ase interface for Quantum Espresso

asph-code

data and code to reduplicate paper: Topological representations of crystalline compounds for the machine-learning prediction of materials properties

atom_centered_cgcnn_aws

Mimics Tian Xie cgcnn, altered for atomic feature prediction and for use in AWS

atomai

Deep and Machine Learning for Microscopy

atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.

automag

Automatic search for the most stable magnetic state of a given structure

automatminer

An automatic engine for predicting materials properties.

awesome-cv

:page_facing_up: Awesome CV is LaTeX template for your outstanding job application

awesome-machine-learning-for-discovery-of-physical-laws

A curated list of awesome resources on using machine learning and data science for discovery of physical laws

awesome-materials-informatics

Curated list of known efforts in materials informatics

awesome-quantum-machine-learning

Here you can get all the Quantum Machine learning Basics, Algorithms ,Study Materials ,Projects and the descriptions of the projects around the web

awesome-textmining-materials-science

Collection of papers on text mining for materials science