[ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget
☆75Apr 5, 2026Updated 2 months ago
Alternatives and similar repositories for nequix
Users that are interested in nequix are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆25May 26, 2026Updated 2 weeks ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 7 months ago
- Pure C implementation of e3nn☆25Mar 17, 2025Updated last year
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆61Sep 26, 2025Updated 8 months ago
- Atomistic machine learning models you can use everywhere for everything☆42Updated this week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆10Jul 8, 2025Updated 11 months ago
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆34May 4, 2026Updated last month
- Allegro-pol extends the Allegro architecture to model the electric response of materials☆38May 30, 2026Updated 2 weeks ago
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆151Jun 7, 2026Updated last week
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 3 months ago
- Zero Shot Molecular Generation via Similarity Kernels☆29Aug 27, 2025Updated 9 months ago
- ☆51May 21, 2026Updated 3 weeks ago
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆26May 5, 2026Updated last month
- Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs☆63May 27, 2026Updated 2 weeks ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- This repository contains the data and scripts necessary to reproduce the results presented in the paper: **"Scalable molecular simulation…☆49Jun 2, 2024Updated 2 years ago
- MACE_Osaka24 models☆27Apr 15, 2026Updated last month
- Diffusion models for disordered materials☆20Nov 18, 2025Updated 6 months ago
- Library for efficient training and application of Machine Learning Interatomic Potentials (MLIP)☆112Jun 2, 2026Updated last week
- Universal interatomic potentials for advanced materials modeling☆213Updated this week
- MESS: Modern Electronic Structure Simulations☆43May 9, 2026Updated last month
- dataset augmentation for atomistic machine learning☆24Nov 21, 2025Updated 6 months ago
- Tools for machine learnt interatomic potentials☆47Apr 27, 2026Updated last month
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 9 months ago
- 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.
- Torch-native, batchable, atomistic simulations.☆467Jun 6, 2026Updated last week
- [NeurIPS 2025 Spotlight] E2Former: An Efficient and Equivariant Transformer with Linear-Scaling Tensor Products☆29Feb 16, 2026Updated 3 months ago
- More efficient and faster version of pyscal☆31May 1, 2026Updated last month
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- scalable molecular simulation☆142Apr 28, 2026Updated last month
- ☆26Aug 20, 2025Updated 9 months ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆232Updated this week
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.☆566May 28, 2026Updated 2 weeks ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆49Jun 5, 2026Updated last week
- 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.
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆74Feb 21, 2025Updated last year
- cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffD…☆399Updated this week
- Compute neighbor lists for atomistic systems☆80Jun 2, 2026Updated last week
- train and use graph-based ML models of potential energy surfaces☆124May 7, 2026Updated last month
- ☆14Feb 11, 2025Updated last year
- Collection of tutorials to use the MACE machine learning force field.☆60Jan 22, 2026Updated 4 months ago
- ORB forcefield models from Orbital Materials☆596Updated this week