MolSSI / QCElementalLinks
Periodic table, physical constants, and molecule parsing for quantum chemistry.
☆178Updated last 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☆103Updated 3 years ago
- Quantum chemistry program executor and IO standardizer (QCSchema).☆196Updated this week
- Geometry optimization code that includes the TRIC coordinate system☆200Updated 2 months ago
- A distributed compute and database platform for quantum chemistry.☆158Updated 2 months ago
- A repository for quantum chemistry basis sets☆186Updated 2 months ago
- A package for atom-typing as well as applying and disseminating forcefields☆138Updated last week
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆153Updated last month
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆99Updated 4 years ago
- Molecular structure optimizer☆128Updated 3 years ago
- This is a simple script to plot energy profile diagrams using Python and matplotlib.☆178Updated 5 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆206Updated 2 weeks ago
- Molecular Orbital PACkage☆167Updated last month
- A hierarchical, component based molecule builder☆205Updated this week
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆128Updated last week
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆100Updated 11 months ago
- IQmol is an open source molecular editor and visualization package☆107Updated 3 years ago
- Python Library for Automating Molecular Simulations☆87Updated this week
- ☆48Updated this week
- Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.☆157Updated 2 weeks ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated 2 years ago
- Systematic force field optimization.☆156Updated last year
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆285Updated last month
- Combining Psi4 and Numpy for education and development.☆386Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆126Updated 4 months ago
- Tinker: Software Tools for Molecular Design☆160Updated 2 weeks ago
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago
- automated reaction profile generation☆194Updated 2 months ago
- Light-weight tight-binding framework☆181Updated last month
- i-PI: a universal force engine☆284Updated 2 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 7 months ago