[ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget
☆76Apr 5, 2026Updated 4 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:
- ☆18Feb 26, 2026Updated 6 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 10 months ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 6 months ago
- Alchemical machine learning interatomic potentials☆38Nov 8, 2024Updated last year
- Tensor Atomic/Edge Cluster Expansion☆64Updated this week
- 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.
- Compute neighbor lists for atomistic systems☆85Aug 7, 2026Updated 3 weeks ago
- ☆17Apr 22, 2025Updated last year
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆105Jul 2, 2026Updated 2 months ago
- Pure C implementation of e3nn☆25Mar 17, 2025Updated last year
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆28Jul 15, 2026Updated last month
- ☆22May 7, 2025Updated last year
- Torch-native, batchable, atomistic simulations.☆487Aug 21, 2026Updated last week
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 11 months ago
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆164Aug 10, 2026Updated 3 weeks ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- A molecular simulation package integrating MLFFs in MOFs for DAC☆48Oct 17, 2025Updated 10 months ago
- Tools for machine learnt interatomic potentials☆51Aug 26, 2026Updated last week
- A python library for calculating materials properties from the PES☆150Aug 11, 2026Updated 3 weeks ago
- EquiformerV3: Scaling Efficient, Expressive, and General SE(3)-Equivariant Graph Attention Transformers☆119Apr 17, 2026Updated 4 months ago
- ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.☆228Updated this week
- Universal machine-learning models for advanced atomistic simulations☆230Updated this week
- A flexible and performant framework for training machine learning potentials.☆37Updated this week
- Pymatgen Core☆25Updated this week
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆98Sep 20, 2025Updated 11 months ago
- 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.
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆248Updated this week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆270Jul 22, 2026Updated last month
- train and use graph-based ML models of potential energy surfaces☆129Jul 13, 2026Updated last month
- Atomistic machine learning models you can use everywhere for everything☆47Updated this week
- Diffusion models for disordered materials☆23Nov 18, 2025Updated 9 months ago
- Allegro-pol extends the Allegro architecture to model the electric response of materials☆41May 30, 2026Updated 3 months ago
- An easy (and fast) API for popular 3D molecular datasets!☆50May 3, 2026Updated 3 months ago
- Library for efficient training and application of Machine Learning Interatomic Potentials (MLIP)☆131Aug 4, 2026Updated 3 weeks ago
- ☆23Mar 18, 2024Updated 2 years ago
- 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.
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jun 28, 2026Updated 2 months ago
- jax library for E3 Equivariant Neural Networks☆234Apr 1, 2026Updated 5 months ago
- Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0☆22Nov 16, 2025Updated 9 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆106Aug 26, 2026Updated last week
- Implementation of the Euclidean fast attention (EFA) algorithm☆103Jan 7, 2026Updated 7 months ago
- ☆140May 3, 2026Updated 3 months ago
- Reproduction of CGCNN for predicting material properties☆28Aug 5, 2026Updated 3 weeks ago