usnistgov / COSMOSACLinks
A Benchmark Implementation of COSMO-SAC
☆70Updated 5 months ago
Alternatives and similar repositories for COSMOSAC
Users that are interested in COSMOSAC are comparing it to the libraries listed below
Sorting:
- ☆91Updated last month
- LVPP sigma-profile database + COSMO-SAC parametrizations☆67Updated 3 weeks ago
- ☆30Updated this week
- ☆18Updated this week
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- Thermal and photochemical reaction path optimization and discovery☆71Updated last year
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆47Updated last month
- ☆61Updated 4 months ago
- ☆54Updated last month
- code for single-ended and double-ended molecular GSM☆63Updated last month
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆44Updated 7 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆55Updated 3 months ago
- This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…☆75Updated 3 weeks ago
- ☆36Updated 3 weeks ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆70Updated last week
- ☆50Updated 3 years ago
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- Molecular structure optimizer☆127Updated 2 years ago
- ARC - Automatic Rate Calculator☆46Updated last week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆95Updated last month
- Automated reaction pathway search for gas-phase molecules☆59Updated 3 weeks ago
- ORCA Python Interface☆103Updated this week
- Pairwise interaction segment activity coefficients, reference implementation in Python☆18Updated last year
- Quick Reaction Coordinate using Python☆39Updated last year
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆53Updated this week
- Python Library for Automating Molecular Simulations☆86Updated last week
- Computational Chemistry Input Generator☆50Updated last month
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆71Updated last year
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆115Updated 3 months ago