lvpp / pysac
Pairwise interaction segment activity coefficients, reference implementation in Python
☆15Updated 10 months ago
Alternatives and similar repositories for pysac:
Users that are interested in pysac are comparing it to the libraries listed below
- AutoTST: A framework to perform automated transition state theory calculations☆37Updated 7 months ago
- A Benchmark Implementation of COSMO-SAC☆57Updated last month
- ☆66Updated 2 weeks ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 5 months ago
- LVPP sigma-profile database + COSMO-SAC parametrizations☆60Updated last month
- Gromacs topology template generator☆15Updated 3 years ago
- Python wrapper for packmol molecule packing program☆10Updated 9 years ago
- ☆19Updated last month
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 7 months ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Tight Binding Machine Learning Toolkit☆37Updated last week
- The future of Packmol☆30Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated last month
- helPME: an efficient library for particle mesh Ewald☆28Updated 3 years ago
- Quick Reaction Coordinate using Python☆38Updated 9 months ago
- A fully featured ASE calculator for xTB☆17Updated 5 months ago
- Fast continuum solvation based on domain decomposition☆22Updated 3 months ago
- MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC☆15Updated 3 weeks ago
- Extended conductor-like polarizable continuum solvation model☆19Updated last week
- Tools for ThermoML parsing☆20Updated 3 years ago
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆20Updated 2 months ago
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆46Updated this week
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated last week
- ☆26Updated 2 months ago
- Solvent accessible surface area calculation☆17Updated last week
- ☆19Updated 2 years ago
- ☆31Updated 2 months ago
- This is the repository corresponding to the TS-tools project.☆22Updated 4 months ago