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Search results for python quantum chemistry

python x
quantum-chemistry x
118 search results found
Mbgdml ⭐ 8
Create, use, and analyze machine learning potentials within the many-body expansion framework.
Pyresponse ⭐ 8
Molecular frequency-dependent response properties for arbitrary operators
Tfermion ⭐ 7
A non-Clifford gate cost assessment library of quantum phase estimation algorithms for quantum chemistry
Nbed ⭐ 7
Python package to reduce the qubit requirements of quantum simulation by embedding into DFT.
Quantumpdb ⭐ 7
Workflow for generate a database of proteins with quantum properties
Loprop ⭐ 6
Tad Dftd3 ⭐ 6
PyTorch Autodiff DFT-D3 Implementation.
Tad Dftd4 ⭐ 6
PyTorch Autodiff DFT-D4 Implementation.
Ofdft_normalizing Flows ⭐ 6
Nomalizing flows for orbita-free DFT
Deepmolenet ⭐ 6
Deep learning for molecules quantum chemistry properties prediction
Molsturm ⭐ 5
A modular electronic structure theory code
Puffin ⭐ 5
Look4bas ⭐ 5
Interactively search for Gaussian basis sets
Pysirc ⭐ 5
Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.
Qe Docset ⭐ 5
Dash docset generator for Quantum ESPRESSO.
Qibochem ⭐ 5
Qibochem is a plugin to Qibo for quantum chemistry simulations.
Wailord ⭐ 5
An ORCA helper in python
Quantum Chem ⭐ 5
Reproducing published papers in quantum chemistry using quantum computation.
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