MolSSI / QCFractalLinks
A distributed compute and database platform for quantum chemistry.
☆158Updated last month
Alternatives and similar repositories for QCFractal
Users that are interested in QCFractal are comparing it to the libraries listed below
Sorting:
- Quantum chemistry program executor and IO standardizer (QCSchema).☆192Updated last month
- A Schema for Quantum Chemistry☆101Updated 3 years ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆176Updated 2 months ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated 2 years ago
- Geometry optimization code that includes the TRIC coordinate system☆193Updated 3 weeks ago
- A package for atom-typing as well as applying and disseminating forcefields☆137Updated this week
- Tinker: Software Tools for Molecular Design☆155Updated 2 weeks ago
- Systematic force field optimization.☆155Updated last year
- A hierarchical, component based molecule builder☆203Updated this week
- 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.☆137Updated last week
- Molecular structure optimizer☆127Updated 2 years ago
- An open source Python framework for transition interface and path sampling calculations.☆114Updated 6 months ago
- ANI-1 neural net potential with python interface (ASE)☆225Updated last year
- Molecular Orbital PACkage☆162Updated last week
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆83Updated last week
- Experiments with expanded ensembles to explore chemical space☆195Updated last month
- QUICK: A GPU-enabled ab intio quantum chemistry software package☆191Updated 2 weeks ago
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆125Updated this week
- automated reaction profile generation☆194Updated last month
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- Light-weight tight-binding framework☆172Updated this week
- the simple alchemistry library☆227Updated last month
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆283Updated last month
- Collective variables library for molecular simulation and analysis programs☆235Updated last week
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆99Updated 3 years ago
- Python API for the extended tight binding program package☆120Updated last year
- molSimplify code☆202Updated last month
- Python Library for Automating Molecular Simulations☆86Updated this week