A web UI app for Psi4 calculations
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Updated
May 16, 2024 - Python
A web UI app for Psi4 calculations
Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
PennyLane is a cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural network.
The Swiss Army Knife of Applied Quantum Technology
A C++ implementation of an OFDFT based molecular force field model.
Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.
Nomalizing flows for orbita-free DFT
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
A distributed compute and database platform for quantum chemistry.
Methods for calculating transport through magnetic molecules / spin impurities
Geometry optimization code that includes the TRIC coordinate system
Fast and simple way to electronic structure methods.
Quantum chemistry and solid state physics software package
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
AI-enhanced computational chemistry
automatic construction of young tableaus and conversion into hamiltonian and spin functions
Semiempirical Extended Tight-Binding Program Package
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