Parsers and algorithms for computational chemistry logfiles
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Updated
Jun 4, 2024 - Python
Parsers and algorithms for computational chemistry logfiles
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 quantum computing, quantum machine learning, and quantum chemistry. Train a quantum computer the same way as a neural network.
Fast and simple way to electronic structure methods.
Harmonic Wigner sampling of molecules from ab initio QM calculations
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
Quantum Refinement Module
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Workflow for generate a database of proteins with quantum properties
scalable molecular simulation
automatic construction of young tableaus and conversion into hamiltonian and spin functions
Quantum chemistry and solid state physics software package
An optimizer for quantum chemical calculation including artificial force induced reaction method
Directory of Fortran codes on GitHub, arranged by topic
Efficient parallel quantum chemistry DMRG in MPO formalism
An exploration of the state of the art in the application of data science to quantum chemistry.
Methods for calculating transport through magnetic molecules / spin impurities
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io
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