scalable molecular simulation
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Updated
Jun 12, 2024 - Python
scalable molecular simulation
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
Fast and simple way to electronic structure methods.
NWChem: Open Source High-Performance Computational Chemistry
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.
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.
Package for the calculating electric fields and ESP in molecular systems.
High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
Parsers and algorithms for computational chemistry logfiles
Quantum chemistry and solid state physics software package
Nix expressions for HPC/Quantum chemistry software packages
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
Tools developed for running end-to-end chemistry workflows on quantum computers and simulators.
Open Computational Chemistry in C++
Python program for aggregation and reaction
Workflow for generate a database of proteins with quantum properties
Qibochem is a plugin to Qibo for quantum chemistry simulations.
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