NWChem: Open Source High-Performance Computational Chemistry
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Updated
Jun 8, 2024 - Fortran
NWChem: Open Source High-Performance Computational Chemistry
Nix expressions for HPC/Quantum chemistry software packages
Package to parse Basis Sets from Basis Set Exchange API
A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on the reticular approach
Donostia Natural Orbital Functional Software
An optimizer for quantum chemical calculation including artificial force induced reaction method
mdciao: Analysis of Molecular Dynamics Simulations Using Residue Neighborhoods
A distributed compute and database platform for quantum chemistry.
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
Fast and simple way to electronic structure methods.
Teaching Utility for Classical Atomistic Simulation.
reimplementation of the DFT-D3 program
A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
A deep learning package for many-body potential energy representation and molecular dynamics
doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Python API for the extended tight binding program package
Powerful, efficient particle trajectory analysis in scientific Python.
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