fenggo / I-ReaxFFLinks
I-ReaxFF: stand for Intelligent-Reactive Force Field
☆36Updated 2 weeks ago
Alternatives and similar repositories for I-ReaxFF
Users that are interested in I-ReaxFF are comparing it to the libraries listed below
Sorting:
- ☆73Updated 2 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆20Updated 8 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- ☆73Updated 8 months ago
- Python Cp2k interface☆100Updated 3 years ago
- 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
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- ☆36Updated 6 years ago
- Constant potential method in LAMMPS☆53Updated 2 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆72Updated last year
- On-the-fly calculation of Transport Properties☆27Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆39Updated 2 weeks ago
- ☆50Updated 2 weeks ago
- An optimization framework using Latin Hypercube Design and deep learning to explore high-dimensional parameter spaces.☆29Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 10 months ago
- A... M... L...☆53Updated 3 years ago
- Examples demonstrating how to reproduce the results in the paper.☆70Updated last year
- cp2k postprocessing tools☆74Updated 3 weeks ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- ☆45Updated 5 years ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆95Updated 3 weeks ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆43Updated last month
- Python tools to handle CP2K output files☆46Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- potfit force-matching code☆42Updated last year
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆18Updated last year
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆41Updated this week
- 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