Mandala is an E(3)-Equivariant Graph Neural Network Framework for Learning Electronic-Structure Operators with Observable Guidance based on e3nn.
☆12Nov 3, 2026Updated this week
Alternatives and similar repositories for Mandala
Users that are interested in Mandala are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆22Jul 3, 2026Updated 4 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆42Dec 17, 2024Updated last year
- Code for "Enhancing Materials Discovery with Valence Constrained Design in Generative Modeling"☆14Apr 2, 2026Updated 7 months ago
- Crystal structure inpainting☆14Aug 10, 2026Updated 2 months ago
- Massively Accelerated Learning of Operators for Quantum-transport☆27Oct 12, 2026Updated 3 weeks ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- i-PI: a universal force engine☆13May 12, 2026Updated 5 months ago
- A Machine Learning Benchmark for Predicting Enhanced-Precision Electronic Charge Density in Crystalline Inorganic Materials☆15Feb 9, 2025Updated last year
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆42Updated this week
- ☆28Aug 20, 2025Updated last year
- ☆17Apr 22, 2025Updated last year
- Irreducible Cartesian Natural Tensor Networks -- CarNet☆12Jul 13, 2026Updated 3 months ago
- ☆18May 22, 2025Updated last year
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 2026Updated 4 months ago
- Particle-mesh based calculations of long-range interactions in JAX☆32Updated this 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.
- Tools for machine learnt interatomic potentials☆52Updated this week
- Spin space group (SSG) symmetry analysis toolkit for magnetic materials. Automatically identifies and classifies SSGs, generating symmetr…☆22Sep 30, 2026Updated last month
- An AiiDA workflow that implements a fully automated active learning scheme to train a neural network interatomic potential☆14Jul 2, 2026Updated 4 months ago
- Equivariant machine learning model for predicting self-consistent Hubbard parameters☆21Apr 13, 2026Updated 6 months ago
- Blazingly fast Polars dataframe stats – describe() on steroids☆15Updated this week
- 🌟 [NeurIPS '25 Spotlight] Official implement of QHFlow for DFT Hamiltonian prediction☆32Dec 6, 2025Updated 10 months ago
- LES extension package for NequIP☆21Aug 14, 2026Updated 2 months ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆13Jun 22, 2023Updated 3 years ago
- Allegro-pol extends the Allegro architecture to model the electric response of materials☆41May 30, 2026Updated 5 months ago
- 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.
- graph2mat: Graph to matrix conversion☆25Updated this week
- Data and python scripts for journal publication on "Accelerating High-Throughput Phonon Calculations via Machine Learning Universal Poten…☆10Dec 2, 2024Updated last year
- Exceeding double-hybrid accuracy at meta-GGA cost by transferring chemical accuracy from wavefunction methods to DFT. A performant JAX pi…☆14Jul 12, 2026Updated 3 months ago
- Ultra fast atomistic storage database for random reads and ML training