PyCAOS / CAOS
Main repository for the CAOS language.
☆16Updated 9 years ago
Alternatives and similar repositories for CAOS:
Users that are interested in CAOS are comparing it to the libraries listed below
- Files used in TMP Chem videos on computational chemistry☆226Updated 5 years ago
- Systematic force field optimization.☆150Updated 4 months ago
- A package for atom-typing as well as applying and disseminating forcefields☆127Updated this week
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆97Updated 3 years ago
- Python Library for Automating Molecular Simulations☆73Updated this week
- ☆58Updated 2 weeks ago
- Flexible storage of chemical topology for molecular simulation☆59Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆98Updated 9 months ago
- 🎉 Simple restricted Hartree-Fock code in Python☆36Updated 6 years ago
- A python module for manipulating cartesian and internal coordinates.☆79Updated 2 weeks ago
- a python package for the interfacial analysis of molecular simulations☆84Updated 3 weeks ago
- Molecular structure optimizer☆117Updated 2 years ago
- automated reaction profile generation☆178Updated 2 months ago
- ☆34Updated this week
- ARC - Automatic Rate Calculator☆45Updated this week
- python scripts useful to users of computational chemistry software☆41Updated 2 years ago
- Molecular Orbital PACkage☆146Updated last month
- python simulation interface for molecular modeling☆87Updated 2 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆75Updated last month
- Geometry optimization code that includes the TRIC coordinate system☆178Updated 2 months ago
- Conversion tool for molecular simulations☆196Updated 10 months ago
- The database of chemical parameters used with Reaction Mechanism Generator☆105Updated this week
- A Python package for calculating molecular features☆171Updated 3 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆19Updated last week
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆107Updated 2 weeks ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆136Updated last month
- molSimplify code☆186Updated last week
- eChem: Jupyter book on theoretical chemistry☆100Updated 2 weeks ago
- Deep eutectic solvent force field parameters (OPLS-DES)☆13Updated 2 years ago
- LVPP sigma-profile database + COSMO-SAC parametrizations☆60Updated 2 months ago