reaxff

LAMMPS tutorials for both beginners and advanced users

A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.

RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based on MATLAB language, including formatting the reactive force field parameters, statistic anasysis of structures, trajectories and mechanisms and output of the visualization files.

Jupyter notebooks used for retraining the ReaxFF force field for the inorganic compound LiF.

The "29 Sep 2021 - Update 3" repo was cloned and the reaxFF-CHON-2019 potential has been incorporated in this repo, since the force field is not available in LAMMPS and its implementation required some changes to the energy and force descriptions.

Database used for retraining the ReaxFF force field for the inorganic compound LiF.

ReaxKit is a modular Python toolkit for pre- and post-processing ReaxFF molecular dynamics simulation files.

Tool for generating and analysing reactive simulations using ReaxFF and LAMMPS and Python.

Python script to format a ReaxFF forcefield file

A lightweight, no-std, pure Rust mathematical kernel for the exact evaluation of two-center Coulomb integrals over ns Slater-type orbitals. Features a zero-allocation, physics-agnostic implementation suitable for both semi-empirical methods (QEq/ReaxFF) and ab initio calculations.

Simulações do projeto de iniciação científica em simulações termodinâmicas em estruturas nanomoleculares

Turns a LAMMPS ReaxFF bond file into a `polars` table and optionally save it as CSV or parquet file

Trajectory analytics for adsorption at the metal-electrolyte interface

Molecular modelling toolkit for amorphous oxide systems (SiO2, Ta2O5, GaO). LAMMPS/ReaxFF simulations, DFT post-processing scripts, and structural datasets for amorphous oxide materials research.