tongzhugroup / mddatasetbuilderLinks
A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
☆40Updated last week
Alternatives and similar repositories for mddatasetbuilder
Users that are interested in mddatasetbuilder 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…☆47Updated 4 months ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆95Updated last week
- Tutorials on CP2K calculations☆57Updated 3 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆71Updated last year
- A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.☆66Updated this week
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- ☆111Updated 3 years ago
- ☆45Updated 5 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 7 months ago
- ☆67Updated 6 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆40Updated last week
- ☆39Updated this week
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Gromacs to Lammps simulation converter☆86Updated last year
- ☆64Updated 4 years ago
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆34Updated 2 weeks ago
- Generating Deep Potential with Python☆70Updated this week
- 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
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆37Updated 2 years ago
- Examples demonstrating how to reproduce the results in the paper.☆62Updated 11 months ago
- ☆31Updated last month
- A GUI program for plotting Minimal energy path on potential energy surface.☆38Updated 4 years ago
- Python tools to handle CP2K output files☆42Updated last week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 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
- Constant potential method in LAMMPS☆52Updated 2 years ago
- Crystal Edge Graph Attention Neural Network☆23Updated last year
- Force field for ionic liquids☆68Updated 5 months ago
- ☆48Updated this week