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aiida-core

The official repository for the AiiDA code

aimd

alamode

Ab initio simulator for thermal transport and lattice anharmonicity

applied-ai-for-materials

Course materials for "Applied AI for Materials Science and Engineering"

arkid

一账通是一款开源的统一身份认证授权管理解决方案，支持多种标准协议(LDAP, OAuth2, SAML, OpenID)，细粒度权限控制，完整的WEB管理功能，钉钉、企业微信集成等

atom

:atom: The hackable text editor

atomate

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

atomate2

atomate2 is a library of computational materials science workflows

awesome-mac

 Now we have become very big, Different from the original idea. Collect premium software in various categories.

awesome-python-chemistry

A curated list of Python packages related to chemistry

chemical_potential_diagram_and_convex_hull_and_pourbaix_diagram

packages to visualize and analyze chemical potential diagrams and convex hull phase diagrams

chgnet

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

coordination_environment_extracter

This repository includes samples codes that extract Li coordination environment information referenced to a perfect tetrahedron or octahedron. Volume of the polyhedron, continuous symmetry measure (CSM) and coordinate will be provided.

custodian

A simple, robust and flexible just-in-time job management framework in Python.

d2l-zh

《动手学深度学习》：面向中文读者、能运行、可讨论。中英文版被70多个国家的500多所大学用于教学。

data-science-for-beginners

10 Weeks, 20 Lessons, Data Science for All!

dlmatreview

doped

doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.

dribble

Monte Carlo percolation simulations

dynaphopy

Phonon anharmonicity analysis from molecular dynamics

electron

:electron: Build cross-platform desktop apps with JavaScript, HTML, and CSS

enumlib

Derivative structure enumeration library

figures-bed

fireworks

The Fireworks Workflow Management Repo.

high-component-ce-tools

interface_stability

ipcsp

Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings

kinisi

A Python package for estimating diffusion properties from molecular dynamics simulations.

lattice_mc

Lattice gas Monte Carlo simulation code

lobsterpy

Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry