tgraphite / reax_toolsLinks
A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.
☆61Updated this week
Alternatives and similar repositories for reax_tools
Users that are interested in reax_tools 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
- ☆44Updated this week
- ☆30Updated 2 years ago
- ☆45Updated 5 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆54Updated last year
- Tutorials on CP2K calculations☆54Updated 3 years ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆91Updated this week
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- CmuMD implementation for PLUMED2☆19Updated 2 years ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆37Updated 2 years ago
- Gromacs to Lammps simulation converter☆83Updated last year
- ☆39Updated 6 months ago
- A TCL code for the calculation of mass/number density of a system.☆19Updated last year
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 3 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆36Updated 5 months ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆14Updated 8 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆65Updated last year
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆40Updated last week
- cp2k postprocessing tools☆68Updated 3 months ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆28Updated 4 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆38Updated 2 months ago
- Examples demonstrating how to reproduce the results in the paper.☆58Updated 9 months ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆30Updated 6 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…☆55Updated 6 years ago
- Python tools to handle CP2K output files☆40Updated last week
- potfit force-matching code☆41Updated last year
- ☆67Updated 2 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆56Updated 3 weeks ago