tgraphite / reax_toolsLinks
A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.
☆71Updated 2 months ago
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…☆49Updated 7 months ago
- ☆51Updated last week
- Tutorials on CP2K calculations☆61Updated 4 years ago
- ☆30Updated 3 years ago
- ☆45Updated 5 years ago
- Gromacs to Lammps simulation converter☆87Updated 2 years ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆37Updated 2 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆95Updated last week
- CmuMD implementation for PLUMED2☆21Updated 2 years ago
- cp2k postprocessing tools☆75Updated last month
- Force field for ionic liquids☆71Updated last month
- Training code used to optimize reaxff force field (via LAMMPS)☆20Updated 8 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆54Updated 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
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆39Updated 3 weeks ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- ☆75Updated 9 months ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆41Updated 5 years ago
- A TCL code for the calculation of mass/number density of a system.☆19Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆73Updated last year
- ☆39Updated 2 months ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆41Updated last week
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆50Updated 3 months ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆44Updated 2 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Code and examples to compute IR spectra from normal mode analysis☆15Updated 3 years ago
- Python tools to handle CP2K output files☆46Updated last week
- Tutorials related to GPUMD☆75Updated 3 weeks ago