atomate2 is a library of computational materials science workflows

Deep neural networks for density functional theory Hamiltonian.

jobflow-remote is a Python package to run jobflow workflows on remote resources.

Open-source library for analyzing the results produced by ABINIT

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …

A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in Python using Scikit-Learn, Keras and TensorFlow 2.

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

jobflow is a library for writing computational workflows.

Scientific Python toolbox for large scale tight-binding and electronic structure calculations (DFT and NEGF analysis)

A toolkit for visualizations in materials informatics.

The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials

The Fireworks Workflow Management Repo.

Source code for the book "Math for Deep Learning" (No Starch Press)

MACE-MP models

Source code for the book "Practical Deep Learning: A Python-Based Introduction" (No Starch Press)

High-quality QR Code generator library in Java, TypeScript/JavaScript, Python, Rust, C++, C.

Python framework for generating and validating pseudo potentials

The source code of the videos shared on Youtube

Accompanying data for manuscript: "Machine-learned acceleration for molecular dynamics in CASTEP"

Errata and code for Introduction to Computational Physical Chemistry Book

Persian fonts installer for linux

Readings

Source code for the AiiDA-Siesta package (plugin and workflows). See wiki

A python package of utils for DFT, Tight binding, etc.

Configuration files to configure/compile Abinit

Lua scripts for interfacing SIESTA to Lua scripts using the flook code