ReactionMechanismGenerator / RMG-PyLinks
Python version of the amazing Reaction Mechanism Generator (RMG).
☆477Updated last week
Alternatives and similar repositories for RMG-Py
Users that are interested in RMG-Py are comparing it to the libraries listed below
Sorting:
- The database of chemical parameters used with Reaction Mechanism Generator☆116Updated last week
- Parsers and algorithms for computational chemistry logfiles☆377Updated this week
- Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edit…☆325Updated 4 months ago
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆302Updated last month
- Packmol - Initial configurations for molecular dynamics simulations☆300Updated last week
- Molecular dynamics and Monte Carlo soft matter simulation on GPUs.☆394Updated this week
- DFTB+ general package for performing fast atomistic simulations☆389Updated last month
- NWChem: Open Source High-Performance Computational Chemistry☆566Updated last week
- Development version of plumed 2☆450Updated last week
- Semiempirical Extended Tight-Binding Program Package☆707Updated 2 months ago
- Collective variables library for molecular simulation and analysis programs☆231Updated last week
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆370Updated this week
- CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.☆348Updated this week
- pyiron - an integrated development environment (IDE) for computational materials science.☆423Updated last week
- Combining Psi4 and Numpy for education and development.☆378Updated last year
- Conversion tool for molecular simulations☆213Updated last year
- Files used in TMP Chem videos on computational chemistry☆234Updated 5 years ago
- Powerful, efficient particle trajectory analysis in scientific Python.☆302Updated this week
- A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.☆263Updated 3 weeks ago
- i-PI: a universal force engine☆271Updated this week
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆270Updated this week
- n2p2 - A Neural Network Potential Package☆239Updated 6 months ago
- An open-source Python package for creating fast and accurate interatomic potentials.☆335Updated last month
- Tool to build force field input files for molecular simulation☆182Updated 7 months ago
- An open library for the analysis of molecular dynamics trajectories☆668Updated this week
- A hierarchical, component based molecule builder☆199Updated this week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆198Updated 3 weeks ago
- Functions implementing the PC-SAFT equation of state, including association, electrolyte and dipole terms☆54Updated last year
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆273Updated 2 months ago
- ChemML is a machine learning and informatics program suite for the chemical and materials sciences.☆169Updated last month