A collective list of free APIs

Robust Speech Recognition via Large-Scale Weak Supervision

An open access book on scientific visualization using python and matplotlib

High accuracy RAG for answering questions from scientific documents with citations

Fast, correct Python JSON library supporting dataclasses, datetimes, and numpy

Lark is a parsing toolkit for Python, built with a focus on ergonomics, performance and modularity.

Multilingual Automatic Speech Recognition with word-level timestamps and confidence

Graph Neural Networks with Keras and Tensorflow 2.

Real-life RESTful server example on Flask-RESTplus

A cross-platform multi monitor wallpaper manager.

Graph Transformer Architecture. Source code for "A Generalization of Transformer Networks to Graphs", DLG-AAAI'21.

Crystal graph convolutional neural networks for predicting material properties.

End-To-End Molecular Dynamics (MD) Engine using PyTorch

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

Python interface to TD Ameritrade (https://developer.tdameritrade.com)

A code to generate atomic structure with symmetry

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

Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

Heavyweight plotting tools for ab initio calculations

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

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-fr…

A hierarchical, component based molecule builder

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

Crystal Graph Neural Networks

Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)

UF3: a python library for generating ultra-fast interatomic potentials

Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.

Crystal graph convolutional neural networks for predicting material properties.