#Quantum-chemistry
Showing 23 of 23 repositories tagged #quantum-chemistry, ranked by stars
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
PennyLane is an open-source quantum software platform for quantum computing, quantum machine learning, and quantum chemistry. Create meaningful quantum algorithms, from inspiration to implementation.
SchNetPack - Deep Neural Networks for Atomistic Systems
TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentials. It was originally developed and is currently maintained by the Roitberg group.
Deep learning quantum Monte Carlo for electrons in real space
Parsers and algorithms for computational chemistry logfiles
Directory of Fortran codes on GitHub, arranged by topic
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).
Notebook-integrated tools for molecular simulation and visualization
AI-enhanced computational chemistry
JAX accelerated Quantum Monte Carlo
Atoms In Molecules Neural Network Potential
🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/forum?id=SAT0KPA5UO
Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
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.
Deep Tensor Neural Network
Quantum Chemistry Web Platform
Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.
The Swiss Army Knife of Applied Quantum Technology (Experimental Tech)
Plots IR spectra from from ORCA output files
Plots absorption spectra from from ORCA output files