lvpp / pysacLinks
Pairwise interaction segment activity coefficients, reference implementation in Python
☆18Updated last year
Alternatives and similar repositories for pysac
Users that are interested in pysac are comparing it to the libraries listed below
Sorting:
- ☆20Updated 3 weeks ago
- A Benchmark Implementation of COSMO-SAC☆73Updated 7 months ago
- LVPP sigma-profile database + COSMO-SAC parametrizations☆70Updated 2 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated 3 weeks ago
- ☆30Updated 2 months ago
- Tools for ThermoML parsing☆21Updated 4 years ago
- Computational Chemistry Input Generator☆50Updated 3 months ago
- ☆93Updated 3 months ago
- Python wrapper for packmol molecule packing program☆12Updated 10 years ago
- Solvent accessible surface area calculation☆20Updated 10 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 6 months ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆23Updated last year
- Automated reaction pathway search for gas-phase molecules☆59Updated 2 months ago
- Fast continuum solvation based on domain decomposition☆26Updated 3 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆44Updated 7 years ago
- ARC - Automatic Rate Calculator☆48Updated last week
- Yet Another extended Hueckel Molecular Orbital Package☆28Updated 2 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- ☆41Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Updated 2 weeks ago
- kinetic isotope effect prediction with Gaussian☆17Updated 2 years ago
- Tight Binding Machine Learning Toolkit☆45Updated 2 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆50Updated 3 months ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated last week
- ☆61Updated 6 months ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53Updated last year
- This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…☆82Updated 2 months ago
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23Updated 8 months ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆23Updated last week