Auto-Mech / MESSLinks
Master Equation system solver for determining (P,T)-dependent phenomenological rate constants
☆24Updated 4 months ago
Alternatives and similar repositories for MESS
Users that are interested in MESS are comparing it to the libraries listed below
Sorting:
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆56Updated this week
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆49Updated 7 months ago
- cp2k postprocessing tools☆76Updated last month
- Python Cp2k interface☆100Updated 3 years ago
- Tutorials on CP2K calculations☆62Updated 4 years ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 9 years ago
- Python tools to handle CP2K output files☆46Updated this week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆101Updated 2 months ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆59Updated 6 months ago
- An optimization framework using Latin Hypercube Design and deep learning to explore high-dimensional parameter spaces.☆29Updated 2 years ago
- ☆20Updated last year
- an automatic reaction network generator for reactive molecular dynamics simulation☆95Updated last week
- Python interface for VASP☆89Updated this week
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆36Updated last month
- A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.☆71Updated 3 months ago
- ☆28Updated 3 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47Updated last year
- ☆63Updated last year
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆74Updated last week
- On-the-fly calculation of Transport Properties☆27Updated 2 years ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆37Updated 2 years ago
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆56Updated 6 years ago
- Python-based plane wave density functional theory code for educational purposes☆33Updated 10 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…☆76Updated 8 months ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆25Updated 3 weeks ago
- Training code used to optimize reaxff force field (via LAMMPS)☆20Updated 8 years ago
- ☆39Updated last month
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆73Updated last year
- Gromacs to Lammps simulation converter☆89Updated 2 years ago