Statistics for topic quantum-chemistry

The electronic structure package for quantum computers.

Quantum chemistry and solid state physics software package

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

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

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.

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

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

Quantum chemistry and solid state physics software package

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

The electronic structure package for quantum computers.

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.

Quantum chemistry and solid state physics software package

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

The electronic structure package for quantum computers.

Efficient And Fully Differentiable Extended Tight-Binding

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

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

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

Geometry optimization code that includes the TRIC coordinate system

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.

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

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

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

AI-enhanced computational chemistry

Structural Bioinformatics is awesome. Throw your textbook in the garbage, light the garbage can on fire, and blend the ashes into your cold brew almond milk latte and read this.

Efficient And Fully Differentiable Extended Tight-Binding

Library first implementation of the D3 dispersion correction

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.

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

Curated list of open-source quantum software 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 ⚛️🧬💎.