an automatic reaction network generator for reactive molecular dynamics simulation
☆97Mar 30, 2026Updated last week
Alternatives and similar repositories for reacnetgenerator
Users that are interested in reacnetgenerator are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆41Mar 30, 2026Updated last week
- ☆11Dec 20, 2023Updated 2 years ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆33May 14, 2019Updated 6 years ago
- rNets: A standalone package to visualize reaction networks☆16Oct 18, 2024Updated last year
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- NordVPN Threat Protection Pro™ • AdTake your cybersecurity to the next level. Block phishing, malware, trackers, and ads. Lightweight app that works with all browsers.
- ☆80Apr 16, 2025Updated 11 months ago
- 2nd generation of the Deep Potential GENerator☆40Apr 2, 2026Updated last week
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆385Updated this week
- ☆23Dec 10, 2024Updated last year
- Create atomistic structures with ASE, rdkit and packmol☆24Mar 30, 2026Updated last week
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Apr 18, 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…☆50Updated this week
- Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data☆13Apr 27, 2019Updated 6 years ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆390Mar 31, 2026Updated last week
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- NN PES for reactions.☆11May 27, 2022Updated 3 years ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆77Sep 23, 2024Updated last year
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- Thermal and photochemical reaction path optimization and discovery☆73May 11, 2024Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 6 months ago
- Training code used to optimize reaxff force field (via LAMMPS)☆20May 29, 2017Updated 8 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆144Mar 28, 2026Updated 2 weeks ago
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆16Oct 31, 2025Updated 5 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆132Aug 12, 2025Updated 7 months ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆53Jul 13, 2022Updated 3 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project …☆124Feb 4, 2025Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆41Mar 3, 2026Updated last month
- A Python package for manipulating atomistic data of software in computational science☆245Updated this week
- code for ZStruct-2☆14Aug 31, 2024Updated last year
- Object-oriented refactoring of the YARP package☆25Nov 10, 2025Updated 5 months ago
- 基于python的PLUMED的可视化界面开发☆12Jan 8, 2025Updated last year
- code for single-ended and double-ended molecular GSM☆67Feb 21, 2026Updated last month
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆47Jun 26, 2025Updated 9 months ago
- Light-weight tight-binding framework☆193Mar 31, 2026Updated last week
- A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.☆78Apr 3, 2026Updated last week
- A deep learning package for many-body potential energy representation and molecular dynamics☆1,908Updated this week
- ☆24Oct 9, 2025Updated 6 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆208Apr 3, 2026Updated last week
- Tool for finding atomic environments in crystal structures☆23Mar 6, 2026Updated last month