deepmodeling / reacnetgeneratorLinks
an automatic reaction network generator for reactive molecular dynamics simulation
☆95Updated this week
Alternatives and similar repositories for reacnetgenerator
Users that are interested in reacnetgenerator are comparing it to the libraries listed below
Sorting:
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆40Updated last week
- Gromacs to Lammps simulation converter☆86Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆71Updated last year
- ☆48Updated last week
- A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.☆66Updated this week
- 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
- Force field for ionic liquids☆68Updated 5 months ago
- ☆111Updated 3 years ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆37Updated 2 years ago
- Tutorials on CP2K calculations☆57Updated 3 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- Constant potential method in LAMMPS☆52Updated 2 years ago
- ☆64Updated 4 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- cp2k postprocessing tools☆71Updated 5 months 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
- CmuMD implementation for PLUMED2☆18Updated 2 years ago
- ☆45Updated 5 years ago
- ☆39Updated last week
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 7 months ago
- ☆30Updated 2 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆40Updated last week
- Examples demonstrating how to reproduce the results in the paper.☆62Updated 11 months ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆150Updated last year
- ☆67Updated 6 months ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆38Updated 4 years ago
- Generating Deep Potential with Python☆70Updated this week
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆34Updated 2 weeks ago