VlachosGroup / PythonGroupAdditivityLinks
First-Principles Semi-Empirical (FPSE) Group Additivity (GA) method for estimating thermodynamic properties of molecules
☆10Updated last year
Alternatives and similar repositories for PythonGroupAdditivity
Users that are interested in PythonGroupAdditivity are comparing it to the libraries listed below
Sorting:
- The database of chemical parameters used with Reaction Mechanism Generator☆108Updated this week
- LVPP sigma-profile database + COSMO-SAC parametrizations☆63Updated 2 weeks ago
- ARC - Automatic Rate Calculator☆46Updated this week
- Python Library for Automating Molecular Simulations☆80Updated last week
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆42Updated 6 years ago
- A Python code to quickly derive ab initio parameterized force fields.☆42Updated last year
- General purpose tools for high-throughput catalysis☆94Updated last month
- ☆71Updated 3 weeks ago
- python simulation interface for molecular modeling☆92Updated 3 years ago
- A Benchmark Implementation of COSMO-SAC☆64Updated last week
- Software Suite for Advanced General Ensemble Simulations☆87Updated 2 years ago
- Molecular structure optimizer☆120Updated 2 years ago
- Tools for ThermoML parsing☆20Updated 3 years ago
- Thermal and photochemical reaction path optimization and discovery☆65Updated last year
- ☆43Updated last month
- A library to interface molecules and machine learning.☆62Updated 5 years ago
- A python module for manipulating cartesian and internal coordinates.☆80Updated last week
- a python package for the interfacial analysis of molecular simulations☆87Updated last week
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆58Updated last month
- ☆28Updated 2 years ago
- Automated reaction pathway search for gas-phase molecules☆56Updated last month
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆62Updated 10 months ago
- Deep eutectic solvent force field parameters (OPLS-DES)☆14Updated 2 years ago
- An interactive tool for supporting the lifecycle of a computational molecular chemistry investigation☆26Updated 2 years ago
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆52Updated 11 months ago
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆106Updated 8 months ago
- molSimplify code☆192Updated this week
- code for single-ended and double-ended molecular GSM☆58Updated last month
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago