Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling
☆33May 14, 2019Updated 6 years ago
Alternatives and similar repositories for LAMMPS_Simulation
Users that are interested in LAMMPS_Simulation are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Training code used to optimize reaxff force field (via LAMMPS)☆20May 29, 2017Updated 8 years ago
- Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data☆13Apr 27, 2019Updated 6 years ago
- This reaxFF LAMMPS script can be used to simulate the oxidation of nanomaterials, followed by cooling and thermal equilibration. Finally,…☆14Jul 29, 2022Updated 3 years ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆39Nov 11, 2021Updated 4 years ago
- LAMMPS scripts to simulate uniaxial tensile test of a graphene Sample☆36Jul 18, 2020Updated 5 years ago
- Required LAMMPS and MATLAB files for several molecular dynamics simulations.☆44Nov 12, 2021Updated 4 years ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆97Mar 16, 2026Updated last week
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆41Mar 16, 2026Updated last week
- python wrappers for generating training files for the ReaxFF code☆24Apr 10, 2014Updated 11 years ago
- Lammps tutorial: graphene simulations☆34Aug 27, 2020Updated 5 years ago
- ☆44Oct 23, 2025Updated 5 months ago
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- Convert PDB files to LAMMPS data and force field files.☆19Oct 9, 2017Updated 8 years ago
- ☆14Jul 7, 2016Updated 9 years ago
- Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulatio…☆10Apr 9, 2021Updated 4 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Sep 13, 2025Updated 6 months ago
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆15Oct 25, 2022Updated 3 years ago
- An optimization framework using Latin Hypercube Design and deep learning to explore high-dimensional parameter spaces.☆29Oct 18, 2023Updated 2 years ago
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆27Aug 14, 2019Updated 6 years ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆12Feb 27, 2026Updated 3 weeks ago
- Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…☆15Oct 7, 2017Updated 8 years ago
- ☆76Sep 14, 2023Updated 2 years ago
- Atomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems☆23Nov 27, 2025Updated 3 months ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆76Sep 23, 2024Updated last year
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆38Updated this week
- Scanning probe microscopy simulation tools based on CP2K☆14Feb 16, 2026Updated last month
- HMM implementation featuring Deal.II (FE) and LAMMPS (MD)☆19Mar 20, 2022Updated 4 years ago
- LAMMPS inputs and data files☆298Oct 9, 2024Updated last year
- Running a molecular simulation with the polarizable force field in LAMMPS☆21Jan 9, 2023Updated 3 years ago
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆166May 24, 2023Updated 2 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 2 years ago
- This repository contained python code used to do organic free energy calculation. Reference: http://www.bevanlab.biochem.vt.edu/Pages/Per…☆11Aug 2, 2018Updated 7 years ago
- A Python code to quickly derive ab initio parameterized force fields.☆44Nov 7, 2023Updated 2 years ago
- ☆16Dec 17, 2024Updated last year
- Supplementary scripts for Z1+ users☆18Dec 12, 2025Updated 3 months ago
- Predict corrosion rate using Machine Learning☆17Jun 25, 2018Updated 7 years ago
- potfit force-matching code☆42Feb 21, 2024Updated 2 years ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆50Jun 6, 2025Updated 9 months ago