python wrappers for generating training files for the ReaxFF code
☆24Apr 10, 2014Updated 11 years ago
Alternatives and similar repositories for python-reaxff
Users that are interested in python-reaxff are comparing it to the libraries listed below
Sorting:
- Training code used to optimize reaxff force field (via LAMMPS)☆20May 29, 2017Updated 8 years ago
- An optimization framework using Latin Hypercube Design and deep learning to explore high-dimensional parameter spaces.☆29Oct 18, 2023Updated 2 years ago
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆38Updated this week
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆76Sep 23, 2024Updated last year
- Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data☆13Apr 27, 2019Updated 6 years ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆33May 14, 2019Updated 6 years ago
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- python enhancements of ase.calculators.vasp☆28Jun 3, 2016Updated 9 years ago
- Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)☆11Apr 11, 2024Updated last year
- Globally Managed Parallel Optimization☆12Dec 17, 2022Updated 3 years ago
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 2 years ago
- COMP6 Benchmark dataset for ML potentials☆40Jul 9, 2018Updated 7 years ago
- Molecular / atomic coordinate editor☆11May 21, 2023Updated 2 years ago
- ☆43Oct 23, 2025Updated 4 months ago
- Python Cp2k interface☆100Jun 7, 2022Updated 3 years ago
- FDMNES☆10Jan 28, 2021Updated 5 years ago
- Gaussian Approximation Potential Training☆17Jan 22, 2022Updated 4 years ago
- Code and scripts for theoretical and computational chemistry, developed in TCCL, Department of Chemistry, Tsinghua University. These sc…☆23Nov 29, 2013Updated 12 years ago
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 3 years ago
- polygon (ring network) discovery from XYZ files☆11Jun 21, 2016Updated 9 years ago
- A code to compute the radial distribution function☆21Feb 22, 2019Updated 7 years ago
- This repo contains data files and code used for tutorial MD00 at the MRS spring meeting 2023.☆13Mar 11, 2025Updated 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
- Flask backend for the Pitt Quantum Repository website☆16Apr 16, 2023Updated 2 years ago
- The Molecular Dynamics teaching code.☆12Oct 17, 2025Updated 5 months ago
- A Python code to quickly derive ab initio parameterized force fields.☆44Nov 7, 2023Updated 2 years ago
- GROMACS input files☆19May 17, 2023Updated 2 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Sep 24, 2025Updated 5 months ago
- ☆14Nov 26, 2015Updated 10 years ago
- Lennard-Jones Molecular Dynamics for beginners☆15Sep 20, 2021Updated 4 years ago
- A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.☆76Updated this week
- ☆11Mar 3, 2024Updated 2 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Apr 18, 2019Updated 6 years ago
- Course repository for 06-640 - Molecular simulation☆25Dec 5, 2012Updated 13 years ago
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- Crystal structure container and parsers for structure formats.☆35Updated this week
- A library for converting molecular topologies☆13May 20, 2015Updated 10 years ago
- The ParaView Tutorial LaTeX document☆13May 11, 2015Updated 10 years ago
- Electron Transport (ELECTRA), open source code from the "GENESIS" project☆12Dec 3, 2025Updated 3 months ago