by-student-2017 / lammps_education_reaxff_winView external linksLinks
☆40Oct 23, 2025Updated 3 months ago
Alternatives and similar repositories for lammps_education_reaxff_win
Users that are interested in lammps_education_reaxff_win are comparing it to the libraries listed below
Sorting:
- This reaxFF LAMMPS script can be used to simulate the oxidation of nanomaterials, followed by cooling and thermal equilibration. Finally,…☆13Jul 29, 2022Updated 3 years ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆33May 14, 2019Updated 6 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆20May 29, 2017Updated 8 years ago
- ☆16Dec 17, 2024Updated last year
- Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data☆13Apr 27, 2019Updated 6 years ago
- ☆14Jul 7, 2016Updated 9 years ago
- Jupyter notebooks and data for our Chemistry of Materials article "Data-driven First Principles Methods for the Study and Design of Alkal…☆12Oct 1, 2020Updated 5 years ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆74Sep 23, 2024Updated 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…☆57Jul 15, 2019Updated 6 years ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆39Nov 11, 2021Updated 4 years ago
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆37Jan 29, 2026Updated 2 weeks ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆37Aug 2, 2018Updated 7 years ago
- ☆113Oct 13, 2022Updated 3 years ago
- Some scripting tools used for lammps input or output☆63May 19, 2025Updated 8 months ago
- python wrappers for generating training files for the ReaxFF code☆24Apr 10, 2014Updated 11 years ago
- GROMACS input files☆19May 17, 2023Updated 2 years ago
- Required LAMMPS and MATLAB files for several molecular dynamics simulations.☆44Nov 12, 2021Updated 4 years ago
- An optimization framework using Latin Hypercube Design and deep learning to explore high-dimensional parameter spaces.☆29Oct 18, 2023Updated 2 years ago
- ☆11Aug 30, 2020Updated 5 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
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Sep 13, 2025Updated 5 months ago
- ☆76Sep 14, 2023Updated 2 years ago
- Computing Diffusion Coefficients in Macromolecular Simulations: The Diffusion Coefficient Tool for VMD☆36Jan 26, 2023Updated 3 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 2 years ago
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆92Dec 5, 2025Updated 2 months ago
- Lammps tutorial: graphene simulations☆34Aug 27, 2020Updated 5 years ago
- Deep eutectic solvent force field parameters (OPLS-DES)☆13Jul 28, 2022Updated 3 years ago
- A tool for performing post-processing of lammps log files☆12Jul 28, 2021Updated 4 years ago
- Atomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems☆23Nov 27, 2025Updated 2 months ago
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Jul 25, 2025Updated 6 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆73Aug 15, 2024Updated last year
- 3DStructGen: an interactive web-based 3D structure generation for non-periodic molecule and crystal.☆16Feb 10, 2020Updated 6 years ago
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆163May 24, 2023Updated 2 years ago
- Personal functions for making Pyplot Python figures☆20Oct 1, 2024Updated last year
- 针对开源模拟软件Lammps导出的数据文件，个人采用Python脚本进行数据处理并科研绘图，并取得相关的论文成果。☆50Jun 9, 2021Updated 4 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 8 months ago
- ☆18Oct 23, 2025Updated 3 months ago
- OpenFOAM based developments made by the Department of Particulate Flow Modelling at Johannes Kepler University in Linz, Austria http://ww…☆21Aug 18, 2025Updated 6 months ago
- LAMMPS inputs and data files☆293Oct 9, 2024Updated last year