MolSSI / QCElementalLinks
Periodic table, physical constants, and molecule parsing for quantum chemistry.
☆167Updated this week
Alternatives and similar repositories for QCElemental
Users that are interested in QCElemental 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 3 weeks ago
- Geometry optimization code that includes the TRIC coordinate system☆184Updated last month
- A distributed compute and database platform for quantum chemistry.☆154Updated this week
- Molecular structure optimizer☆125Updated 2 years ago
- A repository for quantum chemistry basis sets☆181Updated last month
- A package for atom-typing as well as applying and disseminating forcefields☆133Updated this week
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆117Updated last week
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆98Updated 4 years ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆195Updated 2 weeks ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆138Updated 2 months ago
- This is a simple script to plot energy profile diagrams using Python and matplotlib.☆172Updated last month
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆98Updated 6 months ago
- Molecular Orbital PACkage☆153Updated this week
- IQmol is an open source molecular editor and visualization package☆106Updated 2 years ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated last year
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 3 months ago
- ☆44Updated this week
- A hierarchical, component based molecule builder☆197Updated this week
- Light-weight tight-binding framework☆156Updated 3 weeks ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆83Updated 2 months ago
- Library first implementation of the D3 dispersion correction☆69Updated this week
- The source of the votca-csg and xtp packages☆52Updated 2 weeks ago
- The official OpenMolcas repository is at https://gitlab.com/Molcas/OpenMolcas, this is only a mirror. OpenMolcas is a quantum chemistry s…☆65Updated last month
- Python Library for Automating Molecular Simulations☆84Updated this week
- Systematic force field optimization.☆151Updated 8 months ago
- eChem: Jupyter book on theoretical chemistry☆107Updated last month
- An open source Python framework for transition interface and path sampling calculations.☆112Updated 2 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