ReactionMechanismGenerator / RMG-databaseLinks
The database of chemical parameters used with Reaction Mechanism Generator
☆114Updated last week
Alternatives and similar repositories for RMG-database
Users that are interested in RMG-database are comparing it to the libraries listed below
Sorting:
- ARC - Automatic Rate Calculator☆46Updated last week
- A Benchmark Implementation of COSMO-SAC☆67Updated 3 months ago
- ☆44Updated 4 months ago
- python simulation interface for molecular modeling☆98Updated 3 years ago
- Functions implementing the PC-SAFT equation of state, including association, electrolyte and dipole terms☆54Updated last year
- Python API for NIST Chemistry WebBook☆43Updated last month
- Automated reaction pathway search for gas-phase molecules☆57Updated this week
- Software Suite for Advanced General Ensemble Simulations☆90Updated 2 years ago
- Tools for ThermoML parsing☆21Updated 3 years ago
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆44Updated 7 years ago
- LVPP sigma-profile database + COSMO-SAC parametrizations☆65Updated 3 months ago
- ☆80Updated 3 months ago
- A framework for conducting polymer reference interaction site model (PRISM) calculations☆43Updated 4 years ago
- GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems☆84Updated this week
- Python Library for Automating Molecular Simulations☆85Updated this week
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆68Updated 4 months ago
- ☆61Updated 2 months ago
- Python version of the amazing Reaction Mechanism Generator (RMG).☆472Updated last week
- General purpose tools for high-throughput catalysis☆96Updated 3 months ago
- Flexible storage of chemical topology for molecular simulation☆63Updated this week
- The Tandem Tool (T3) for automated chemical kinetic model development☆14Updated last week
- A framework for processing adsorption data and isotherm fitting☆74Updated 6 months ago
- A Python library for solution chemistry☆70Updated this week
- Polymer Self-Consistent Field Theory (C++/CUDA version)☆36Updated this week
- Systematic force field optimization.☆152Updated 9 months ago
- Molecular structure optimizer☆125Updated 2 years ago
- Coarse-graining potentials from atomistic references made easy☆26Updated 3 years ago
- Python Suite for Advanced General Ensemble Simulations☆92Updated 2 weeks ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆45Updated 2 years ago
- A package for atom-typing as well as applying and disseminating forcefields☆134Updated this week