tgraphite / reax_toolsLinks
A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.
☆68Updated last month
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…☆48Updated 6 months ago
- ☆49Updated last week
- ☆30Updated 3 years ago
- ☆45Updated 5 years ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆37Updated 2 years ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆95Updated this week
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆40Updated last week
- CmuMD implementation for PLUMED2☆19Updated 2 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆71Updated last year
- A TCL code for the calculation of mass/number density of a system.☆19Updated last year
- Tutorials on CP2K calculations☆60Updated 3 years ago
- Gromacs to Lammps simulation converter☆86Updated 2 years ago
- Force field for ionic liquids☆70Updated 6 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- ☆32Updated 2 months ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆53Updated last year
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- cp2k postprocessing tools☆73Updated 6 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 9 months ago
- ☆72Updated 7 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆45Updated last month
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- Examples demonstrating how to reproduce the results in the paper.☆67Updated last year
- ☆39Updated last month
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆35Updated this week
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 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…☆57Updated 6 years ago
- ☆16Updated 3 years ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆40Updated 4 years ago