Auto-Mech / MESSLinks
Master Equation system solver for determining (P,T)-dependent phenomenological rate constants
☆22Updated last week
Alternatives and similar repositories for MESS
Users that are interested in MESS are comparing it to the libraries listed below
Sorting:
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆44Updated 2 months ago
- ☆26Updated 3 years ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆33Updated last week
- Basic programs for generating Slater-Koster files for the DFTB-method☆26Updated 6 months ago
- cp2k postprocessing tools☆68Updated 3 months ago
- ☆37Updated 2 years ago
- An optimization framework using Latin Hypercube Design and deep learning to explore high-dimensional parameter spaces.☆29Updated last year
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆83Updated 2 months ago
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆54Updated this week
- ☆20Updated 6 months ago
- Tutorials on CP2K calculations☆55Updated 3 years ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆65Updated 2 weeks ago
- ☆45Updated 5 years ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆56Updated last month
- ☆44Updated this week
- Python Cp2k interface☆97Updated 3 years ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆91Updated this week
- A tool to draw Graphene Oxide 3D chemical structures. (Python 2.7)☆10Updated 7 years ago
- Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models☆87Updated 3 years ago
- ☆30Updated last year
- Python tools to handle CP2K output files☆40Updated this week
- A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.☆61Updated this week
- On-the-fly calculation of Transport Properties☆26Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 11 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 3 months ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- ☆62Updated 8 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated 2 weeks ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆41Updated last month