deepmodeling / reacnetgenerator
an automatic reaction network generator for reactive molecular dynamics simulation
☆77Updated this week
Alternatives and similar repositories for reacnetgenerator:
Users that are interested in reacnetgenerator are comparing it to the libraries listed below
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆37Updated this week
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆38Updated 2 months ago
- ☆34Updated last month
- ☆106Updated 2 years ago
- cp2k postprocessing tools☆63Updated last month
- Gromacs to Lammps simulation converter☆72Updated last year
- Training code used to optimize reaxff force field (via LAMMPS)☆18Updated 7 years ago
- Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data☆13Updated 5 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆56Updated 5 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- Constant potential method in LAMMPS☆48Updated last year
- updated constant potential plugin for LAMMPS☆37Updated 2 years ago
- ☆50Updated 3 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆50Updated last year
- Examples demonstrating how to reproduce the results in the paper.☆50Updated 2 months ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆30Updated 5 years ago
- Force field for ionic liquids☆60Updated 6 months ago
- Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.☆56Updated last month
- Python scripts for dealing with molecular dynamics script for LAMMPS☆17Updated 2 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆46Updated 3 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…☆52Updated 5 years ago
- Generating Deep Potential with Python☆64Updated this week
- LAMMPS tutorials for both beginners and advanced users☆107Updated last month
- Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models☆81Updated 3 years ago
- ☆64Updated last year
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆43Updated last week
- A GROMACS implementation of the ClayFF force field☆32Updated 2 years ago
- On-the-fly calculation of Transport Properties☆22Updated last year
- A grain boundary generation code☆60Updated last year