Statistics for topic quantum-chemistry

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.

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

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

Molecular Orbital PACkage

Accurate Neural Network Potential on PyTorch

Molecular Orbital PACkage

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

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.

Accurate Neural Network Potential on PyTorch

Semiempirical Extended Tight-Binding Program Package

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.

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

Curated list of open-source quantum software projects.

SchNetPack - Deep Neural Networks for Atomistic Systems

Molecular Orbital PACkage

GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.

Molecular Orbital PACkage

Library first implementation of the D3 dispersion correction

No description

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

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.

Curated list of open-source quantum software projects.

The electronic structure package for quantum computers.

Semiempirical Extended Tight-Binding Program Package

Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics

AI-enhanced computational chemistry

GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.

Light-weight tight-binding framework

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

Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics

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.

Curated list of open-source quantum software projects.

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

A curated list of Python packages related to chemistry

Efficient And Fully Differentiable Extended Tight-Binding

AI-enhanced computational chemistry

Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics

Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)

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