usnistgov / COSMOSACLinks
A Benchmark Implementation of COSMO-SAC
☆63Updated 4 months ago
Alternatives and similar repositories for COSMOSAC
Users that are interested in COSMOSAC are comparing it to the libraries listed below
Sorting:
- LVPP sigma-profile database + COSMO-SAC parametrizations☆63Updated last week
- ☆71Updated 3 weeks ago
- ☆17Updated 2 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆39Updated 10 months ago
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆42Updated 6 years ago
- ☆46Updated 2 years ago
- ARC - Automatic Rate Calculator☆46Updated this week
- ☆50Updated 9 months ago
- ☆30Updated 10 months ago
- Thermal and photochemical reaction path optimization and discovery☆64Updated last year
- ☆23Updated 2 months ago
- This is the repository corresponding to the TS-tools project.☆23Updated 2 months ago
- Pairwise interaction segment activity coefficients, reference implementation in Python☆17Updated last year
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆35Updated 11 months ago
- ☆60Updated 2 months ago
- Automated reaction pathway search for gas-phase molecules☆55Updated last month
- code for single-ended and double-ended molecular GSM☆58Updated last month
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆49Updated last week
- ☆28Updated 2 years ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 10 months ago
- ☆34Updated last month
- ☆34Updated 5 months ago
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆58Updated last month
- This software is a general purpose classical simulation package. Online documentation available at:☆64Updated this week
- Force field for ionic liquids☆64Updated 3 weeks ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month
- Molecular structure optimizer☆120Updated 2 years ago
- General purpose tools for high-throughput catalysis☆94Updated last month