lvpp / sigma
LVPP sigma-profile database + COSMO-SAC parametrizations
☆61Updated 2 months ago
Alternatives and similar repositories for sigma:
Users that are interested in sigma are comparing it to the libraries listed below
- ☆67Updated last week
- A Benchmark Implementation of COSMO-SAC☆60Updated 2 months ago
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆42Updated 6 years ago
- Pairwise interaction segment activity coefficients, reference implementation in Python☆16Updated last year
- ☆15Updated last month
- ☆43Updated 2 years ago
- ☆29Updated 9 months ago
- code for single-ended and double-ended molecular GSM☆56Updated this week
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 8 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Automated reaction pathway search for gas-phase molecules☆54Updated last month
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆35Updated 10 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 8 months ago
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆55Updated last month
- Deep eutectic solvent force field parameters (OPLS-DES)☆14Updated 2 years ago
- ☆21Updated last month
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆23Updated 2 months ago
- Thermal and photochemical reaction path optimization and discovery☆62Updated 11 months ago
- ☆27Updated 2 years ago
- rule-based virtual polymer library generator☆36Updated 3 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆54Updated 6 months ago
- ☆63Updated 4 months ago
- ARC - Automatic Rate Calculator☆45Updated last week
- ☆32Updated 3 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆50Updated 9 months ago
- ☆58Updated 3 weeks ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated this week
- Automatic MARTINI parametrization of small organic molecules☆66Updated 5 months ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆52Updated last year