JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
☆82Sep 23, 2024Updated last year
Alternatives and similar repositories for JAX-ReaxFF
Users that are interested in JAX-ReaxFF are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆38Jun 11, 2026Updated last week
- python wrappers for generating training files for the ReaxFF code☆24Apr 10, 2014Updated 12 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆20May 29, 2017Updated 9 years ago
- An optimization framework using Latin Hypercube Design and deep learning to explore high-dimensional parameter spaces.☆30Oct 18, 2023Updated 2 years ago
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆51May 7, 2026Updated last month
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Globally Managed Parallel Optimization☆12Dec 17, 2022Updated 3 years ago
- Particle-mesh based calculations of long-range interactions in JAX☆29Updated this week
- ☆46Oct 23, 2025Updated 7 months ago
- Diffusion models for disordered materials☆20Nov 18, 2025Updated 7 months ago
- A Python library for building atomic neural networks☆126Mar 26, 2026Updated 2 months ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆38Feb 29, 2024Updated 2 years ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆34May 14, 2019Updated 7 years ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆99Jun 8, 2026Updated last week
- 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
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- MACE foundation models (MP, OMAT, mh-1)☆268Jun 10, 2026Updated last week
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- Create, use, and analyze machine learning potentials within the many-body expansion framework.☆10Sep 4, 2025Updated 9 months ago
- i-PI: a universal force engine☆306Updated this week
- Powerful, efficient particle trajectory analysis in scientific Python.☆322Updated this week
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆545May 28, 2026Updated 3 weeks ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36May 20, 2026Updated 3 weeks ago
- Equivariant machine learning interatomic potentials in JAX.☆103Apr 25, 2026Updated last month
- ☆22May 7, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- PaiNN in jax☆11Jan 14, 2025Updated last year
- python library for atomistic machine learning☆98May 20, 2026Updated 3 weeks ago
- Atomic interaction potentials based on artificial neural networks☆128Apr 16, 2026Updated 2 months ago
- High level API for using machine learning models in OpenMM simulations☆173Jun 8, 2026Updated last week
- Tool to build force field input files for molecular simulation☆201Apr 1, 2026Updated 2 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆154Jun 27, 2024Updated last year
- Gaussian and Lorentzian smearing of simulated spectra☆44Oct 8, 2024Updated last year
- UF3: a python library for generating ultra-fast interatomic potentials☆72Feb 26, 2026Updated 3 months ago
- DeePMD-kit plugin for various graph neural network models☆55Jun 8, 2026Updated last week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Force fields produced by the Open Force Field Initiative☆187Jun 8, 2026Updated last week
- A fully autodifferentiable and variational HF☆43Jun 18, 2020Updated 6 years ago
- Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edit…☆344Mar 22, 2026Updated 2 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Nov 26, 2025Updated 6 months ago
- Training neural network potentials☆477Mar 31, 2026Updated 2 months ago
- Python code for learning Molecular Dynamics simulations☆53Apr 22, 2026Updated last month
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago