Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

PennyLane is a cross-platform Python library for quantum computing, quantum machine learning, and quantum chemistry. Train a quantum computer the same way as a neural network.

The electronic structure package for quantum computers.

SchNetPack - Deep Neural Networks for Atomistic Systems

Introductions to key concepts in quantum programming, as well as tutorials and implementations from cutting-edge quantum computing research.

Accurate Neural Network Potential on PyTorch

Deep learning quantum Monte Carlo for electrons in real space

Parsers and algorithms for computational chemistry logfiles

Quantum circuits for simulations of quantum chemistry and materials.

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

Quantum chemistry program executor and IO standardizer (QCSchema).

nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset

Notebook-integrated tools for molecular simulation and visualization

Geometry optimization code that includes the TRIC coordinate system

A distributed compute and database platform for quantum chemistry.

Periodic table, physical constants, and molecule parsing for quantum chemistry.

sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

scalable molecular simulation

Reinforcement Learning for Molecular Design Guided by Quantum Mechanics