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advanced_jobflow_tutorial

This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational materials science

allegro

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

alphacrystal

AlphaCrytal: Contact map based deep learning algorithm for crystal structure prediction

atom2vec

Atom2Vec: a simple way to describe atoms for machine learning

atomman-gb

Grain-boundary generator with Atomman

awesome-chatgpt-prompts

This repo includes ChatGPT prompt curation to use ChatGPT better.

awesome-github-repo

收集整理 GitHub 上高质量、有趣的开源项目。

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-python-chemistry

A curated list of Python packages related to chemistry

awesome-shell

A curated list of awesome command-line frameworks, toolkits, guides and gizmos. Inspired by awesome-php.

bei

Bond Elongation Index for quantifying the anisotropic ferroelectric distortion using Python script

berrypi

Software to study polarization and topological properties of crystalline solids

best-of-atomistic-machine-learning

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

blog-images

brillouinzones

Programs for constructing Brillouin zones in three- and two-dimensional space.

cdvae

An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]

chatglm-6b

ChatGLM-6B：开源双语对话语言模型 | An Open Bilingual Dialogue Language Model

chatgpt

🔮 ChatGPT Desktop Application (Mac, Windows and Linux)

chatgpt-web

使用 express 和 vue3 搭建的 ChartGPT 演示网页

chemplot

A python package for chemical space visualization.

clash-verge-rev

Continuation of Clash Verge - A Clash Meta GUI based on Tauri (Windows, MacOS, Linux)

cluster-based-sisso

2021 Python, Deep Archetypal Analysis (Bayesian NN, Deep Variational Autoencoder), Compressed Sensing, Kmeans, setuptools, tensorflow (keras), tensorflow_probability, sklearn (cluster, metrics, model_selection, preprocessing), pandas, typing

coincidencelattices

Software developed for the article: J. Phys. Chem. C 2016, 120, 10895−10908, DOI: 10.1021/acs.jpcc.6b01496

cosmor

Compositional-Stimulus and Model-Response framework to extract exact decision-making process along continuous compositional pathways for machine learning models trained for material properties.

crem

CReM: chemically reasonable mutations framework

crystal-structure-rotation

Connecting first year linear algebra, computer programming and material science

crystalfeatures

crystaltoolkit

Crystal Toolkit is a framework for building web apps for materials science and is currently powering the new Materials Project website. Project led by @mkhorton.

deep-symbolic-optimization

Source code for deep symbolic optimization.

deeph-e3