Allegro-pol extends the Allegro architecture to model the electric response of materials
☆41May 30, 2026Updated 3 months ago
Alternatives and similar repositories for allegro-pol
Users that are interested in allegro-pol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 11 months ago
- ☆18Feb 26, 2026Updated 7 months ago
- LES extension package for NequIP☆21Aug 14, 2026Updated last month
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆18Jun 5, 2023Updated 3 years ago
- Compute neighbor lists for atomistic systems☆86Sep 10, 2026Updated 2 weeks ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆41Dec 17, 2024Updated last year
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆169Updated this week
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆77Apr 5, 2026Updated 5 months ago
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆22Updated this week
- ☆17Apr 22, 2025Updated last year
- QUASAR is an autonomous system for end-to-end scientific discovery, integrating LLMs with simulation tools to automate workflows across q…☆21May 26, 2026Updated 4 months ago
- ☆61Sep 16, 2026Updated last week
- ☆17Jul 2, 2026Updated 2 months ago
- ☆14Nov 16, 2022Updated 3 years 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 pymatgen addon for parsing Quantum ESPRESSO files☆34Nov 30, 2024Updated last year
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 7 months ago
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆14Jul 8, 2025Updated last year
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 2026Updated 2 months ago
- dataset augmentation for atomistic machine learning☆27Nov 21, 2025Updated 10 months ago
- A Benchmarking Framework for Crystal GNNs☆22Jan 3, 2024Updated 2 years ago
- ☆140May 3, 2026Updated 4 months ago
- Torch-native, batchable, atomistic simulations.☆496Updated this week
- Alchemical machine learning interatomic potentials☆39Nov 8, 2024Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆20Updated this week
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆34May 4, 2026Updated 4 months ago
- A python library for calculating materials properties from the PES☆154Sep 9, 2026Updated 2 weeks ago
- ☆25Jan 5, 2026Updated 8 months ago
- Diffusion models for disordered materials☆23Nov 18, 2025Updated 10 months ago
- A unified package for post-processing optical properties of point defects from first principles calculation.☆12Jul 18, 2026Updated 2 months ago
- ☆26Oct 8, 2025Updated 11 months ago
- train and use graph-based ML models of potential energy surfaces☆131Updated this week
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆98Sep 20, 2025Updated last year
- 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.
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆108Sep 16, 2026Updated last week
- Tensor Atomic/Edge Cluster Expansion☆69Updated this week
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆18Feb 15, 2026Updated 7 months ago
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆25Aug 4, 2026Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆67Apr 1, 2026Updated 5 months ago
- Uncertainty quantification (UQ) for Machine-Learning Interatomic Potentials (MLIPs)☆30Updated this week
- Pure C implementation of e3nn☆26Mar 17, 2025Updated last year