fenggo / I-ReaxFFLinks
I-ReaxFF: stand for Intelligent-Reactive Force Field
☆35Updated last week
Alternatives and similar repositories for I-ReaxFF
Users that are interested in I-ReaxFF are comparing it to the libraries listed below
Sorting:
- ☆72Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- Python tools to handle CP2K output files☆45Updated this week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆30Updated 8 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆71Updated last year
- ☆71Updated 7 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- A... M... L...☆53Updated 3 years ago
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆48Updated 5 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆42Updated 9 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 8 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- Examples demonstrating how to reproduce the results in the paper.☆65Updated last year
- 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…☆57Updated 6 years ago
- ☆60Updated last year
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆18Updated last year
- An optimization framework using Latin Hypercube Design and deep learning to explore high-dimensional parameter spaces.☆29Updated 2 years ago
- Python package to analyse electron density & electrostatic potential grids☆88Updated last year
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Updated 6 years ago
- cp2k postprocessing tools☆73Updated 6 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆44Updated last month
- Site-Occupation Disorder☆47Updated 7 months ago
- Examples of using the Atomic Simulation Environment☆37Updated 9 years ago
- Python Cp2k interface☆99Updated 3 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆53Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated last month
- On-the-fly calculation of Transport Properties☆27Updated 2 years ago
- A Python library and command line interface for automated free energy calculations☆86Updated last week