ReaxNet: a polarizable long-range interactions integrated equivariant machine learning potential
☆19Jan 6, 2026Updated 9 months ago
Alternatives and similar repositories for reaxnet
Users that are interested in reaxnet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆50Sep 16, 2025Updated last year
- CRISP: Enhancing ASE Workflows with Advanced Molecular Simulation Post-Processing☆12Aug 17, 2026Updated 2 months ago
- This repo contains codes for QEq energy and force calculations, and the DP-QEq MD simulation☆13Jul 25, 2025Updated last year
- ☆63Sep 16, 2026Updated last month
- ☆15Jul 28, 2026Updated 3 months 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.
- A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning i…☆11Apr 22, 2026Updated 6 months ago
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆22Oct 16, 2026Updated 2 weeks ago
- generalized machine learning potential eqnorm☆14Jun 30, 2025Updated last year
- A free and open platform for interactive benchmarking and simulations using machine learning interatomic potentials☆25Oct 14, 2026Updated 2 weeks ago
- ☆17Apr 22, 2025Updated last year
- DeePMD-kit plugin for various graph neural network models☆57Updated this week
- Reproduce partial features of DeePMD-kit using PyTorch.☆19Dec 14, 2021Updated 4 years ago
- SlaKoNet: A Unified Slater-Koster Tight-Binding Framework Using Neural Network Infrastructure for the Periodic Table https://pubs.acs.org…☆15Aug 26, 2026Updated 2 months ago
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆12Dec 27, 2024Updated last year
- 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.
- Particle-mesh based calculations of long-range interactions in JAX☆32Oct 20, 2026Updated last week
- Deep Potential Evolution Accelerator☆41Oct 22, 2026Updated last week
- Crystal structure inpainting☆14Aug 10, 2026Updated 2 months ago
- JAX implementation of the NequIP neural network interatomic potential☆18Feb 24, 2026Updated 8 months ago
- MCMC-based algorithm for sampling surface reconstructions☆46Mar 1, 2026Updated 7 months ago
- Computing representations for atomistic machine learning☆83Oct 1, 2026Updated 3 weeks ago
- An open-source Python framework that integrates machine learning interatomic potentials (MLIPs) with a tailored batched optimization str…☆12Jul 7, 2026Updated 3 months ago
- Data and python scripts for journal publication on "Accelerating High-Throughput Phonon Calculations via Machine Learning Universal Poten…☆10Dec 2, 2024Updated last year
- ☆18Feb 26, 2026Updated 8 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Original implementation of CSPML☆29Dec 22, 2024Updated last year
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated last year
- ☆141May 3, 2026Updated 5 months ago
- ☆13Jun 29, 2025Updated last year
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆14Jul 8, 2025Updated last year
- Flow matching for accelerated simulation of atomic transport☆69Oct 17, 2025Updated last year
- ☆17Jul 23, 2026Updated 3 months ago
- ☆18Jan 31, 2026Updated 8 months ago
- Crystal Host-Guided Generation☆19Apr 24, 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.
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆23Jun 6, 2026Updated 4 months ago
- An algorithm for electrochemical PCET simulations in which NQEs are explicitly treated by PIMC combined with a constrained GC-HMC samplin…☆11Jun 18, 2025Updated last year
- Particle-mesh based calculations of long-range interactions in PyTorch☆83Aug 3, 2026Updated 2 months ago
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆33Feb 14, 2025Updated last year
- ☆43Updated this week
- ☆22Jul 3, 2026Updated 3 months ago
- A library for 1-dimensional density functional theory (DFT) calculations and analysis.☆14Apr 5, 2023Updated 3 years ago