🌟 [NeurIPS '25 Spotlight] Official implement of QHFlow for DFT Hamiltonian prediction
☆31Dec 6, 2025Updated 7 months ago
Alternatives and similar repositories for QHFlow
Users that are interested in QHFlow are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Web-based dashboard for managing multiple Claude Code sessions across local and remote machines☆17Apr 7, 2026Updated 3 months ago
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆16Feb 15, 2026Updated 5 months ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 4 months ago
- [NeurIPS 2025 Spotlight] E2Former: An Efficient and Equivariant Transformer with Linear-Scaling Tensor Products☆29Feb 16, 2026Updated 5 months ago
- ☆15Feb 20, 2026Updated 5 months ago
- 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.
- ☆16Apr 22, 2025Updated last year
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆75Feb 21, 2025Updated last year
- Official implement of SPHNet and WANet☆20Dec 16, 2025Updated 7 months ago
- Learning energy decompositions for partial inference in GFlowNets☆16Jun 4, 2024Updated 2 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆41Dec 17, 2024Updated last year
- ☆11Aug 30, 2024Updated last year
- A Python package for performing Widom insertion simulations to calculate gas adsorption properties in porous materials☆19Sep 22, 2025Updated 9 months ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆13Feb 19, 2025Updated last year
- ☆18Feb 26, 2026Updated 4 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 9 months ago
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆76Apr 5, 2026Updated 3 months ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated last month
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆27Updated this week
- Allegro-pol extends the Allegro architecture to model the electric response of materials☆39May 30, 2026Updated last month
- Implementation for MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks☆27Aug 28, 2025Updated 10 months ago
- STRUCTURES25 - Machine-learning OF-DFT implementation using equivariant graph neural networks (JACS 2025).☆25Feb 2, 2026Updated 5 months ago
- ☆17Jul 2, 2026Updated 2 weeks ago
- JAX-based differentiable Kohn-Sham Density Functional Theory implementation for training quantum(-enhanced) neural exchange-correlation f…☆22Jun 9, 2026Updated last month
- 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.
- A molecular simulation package integrating MLFFs in MOFs for DAC☆48Oct 17, 2025Updated 9 months ago
- ☆15Updated this week
- ☆48Jul 1, 2026Updated 2 weeks ago
- Official implementation of HEGNN, a novel high-degree equivariant graph neural network proposed in the NeurIPS 2024 paper 'Are High-Degre…☆34Nov 8, 2024Updated last year
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆20Jun 10, 2026Updated last month
- Gaussain plane-wave neural operator (GPWNO) is a novel approach to predict the electron density of molecule, combining two types of the b…☆28Sep 19, 2024Updated last year
- Lightweight diffusion transformer for crystalline materials discovery☆24Jul 14, 2026Updated last week
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆30Aug 20, 2024Updated last year
- Graph generation with K2-trees (ICLR 2024)☆12Mar 19, 2024Updated 2 years 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.
- ☆21Jul 13, 2026Updated last week
- ☆35Updated this week
- Implementation for Flexible MOF Generation with Torsion-Aware Flow Matching☆18Feb 13, 2026Updated 5 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 9 months ago
- Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.☆17Dec 5, 2023Updated 2 years ago
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- Repository to host supporting information and code samples for Accelerated DFT☆38Apr 29, 2025Updated last year