MolSSI / QCFractalLinks
A distributed compute and database platform for quantum chemistry.
☆154Updated 2 weeks ago
Alternatives and similar repositories for QCFractal
Users that are interested in QCFractal are comparing it to the libraries listed below
Sorting:
- A Schema for Quantum Chemistry☆99Updated 2 years ago
- Quantum chemistry program executor and IO standardizer (QCSchema).☆185Updated last week
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆165Updated last month
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated last year
- A package for atom-typing as well as applying and disseminating forcefields☆132Updated last week
- Systematic force field optimization.☆151Updated 8 months ago
- Tinker: Software Tools for Molecular Design☆144Updated last week
- Geometry optimization code that includes the TRIC coordinate system☆182Updated last week
- Molecular structure optimizer☆124Updated 2 years ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆98Updated 4 years ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆138Updated 2 months ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆77Updated last week
- A hierarchical, component based molecule builder☆196Updated last week
- An open source Python framework for transition interface and path sampling calculations.☆112Updated 2 months ago
- Python Library for Automating Molecular Simulations☆82Updated this week
- Experiments with expanded ensembles to explore chemical space☆192Updated 6 months ago
- Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.☆155Updated last year
- Molecular Orbital PACkage☆148Updated 2 weeks ago
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆98Updated 3 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆100Updated last year
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆116Updated 2 weeks ago
- ANI-1 neural net potential with python interface (ASE)☆224Updated last year
- QUICK: A GPU-enabled ab intio quantum chemistry software package☆175Updated 3 weeks ago
- Software Suite for Advanced General Ensemble Simulations☆88Updated 2 years ago
- the simple alchemistry library☆218Updated 3 weeks ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆147Updated 11 months ago
- molSimplify code☆194Updated last week
- automated reaction profile generation☆184Updated last month
- Light-weight tight-binding framework☆153Updated last week
- Conversion tool for molecular simulations☆209Updated last year