π [NeurIPS '25 Spotlight] Official implement of QHFlow for DFT Hamiltonian prediction
β32Dec 6, 2025Updated 8 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 machinesβ18Apr 7, 2026Updated 4 months ago
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Predictionβ16Feb 15, 2026Updated 5 months ago
- JAX implementation of the NequIP neural network interatomic potentialβ17Feb 24, 2026Updated 5 months ago
- [NeurIPS 2025 Spotlight] E2Former: An Efficient and Equivariant Transformer with Linear-Scaling Tensor Productsβ30Feb 16, 2026Updated 5 months ago
- β16Feb 20, 2026Updated 5 months ago
- Open source password manager - Proton Pass β’ AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- β17Apr 22, 2025Updated last year
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materialsβ75Feb 21, 2025Updated last year
- Official implement of SPHNet and WANetβ20Dec 16, 2025Updated 7 months ago
- Learning energy decompositions for partial inference in GFlowNetsβ16Jun 4, 2024Updated 2 years ago
- β11Aug 30, 2024Updated last year
- A Python package for performing Widom insertion simulations to calculate gas adsorption properties in porous materialsβ19Sep 22, 2025Updated 10 months ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Modelsβ13Feb 19, 2025Updated last year
- β18Feb 26, 2026Updated 5 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potentialβ61Sep 26, 2025Updated 10 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits β’ AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budgetβ76Apr 5, 2026Updated 4 months ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walksβ15May 22, 2026Updated 2 months ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentialsβ28Jul 15, 2026Updated 3 weeks ago
- Allegro-pol extends the Allegro architecture to model the electric response of materialsβ40May 30, 2026Updated 2 months ago
- Implementation for MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworksβ27Aug 28, 2025Updated 11 months ago
- STRUCTURES25 - Machine-learning OF-DFT implementation using equivariant graph neural networks (JACS 2025).β25Feb 2, 2026Updated 6 months ago
- β17Jul 2, 2026Updated last month
- JAX-based differentiable Kohn-Sham Density Functional Theory implementation for training quantum(-enhanced) neural exchange-correlation fβ¦β22Jun 9, 2026Updated 2 months ago
- A molecular simulation package integrating MLFFs in MOFs for DACβ48Oct 17, 2025Updated 9 months ago
- Managed hosting for WordPress and PHP on Cloudways β’ AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- β15Jul 21, 2026Updated 2 weeks ago
- β48Jul 1, 2026Updated last month
- Official implementation of HEGNN, a novel high-degree equivariant graph neural network proposed in the NeurIPS 2024 paper 'Are High-Degreβ¦β34Nov 8, 2024Updated last year
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"β41Dec 17, 2024Updated last year
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure informationβ23Updated this week
- Gaussain plane-wave neural operator (GPWNO) is a novel approach to predict the electron density of molecule, combining two types of the bβ¦β28Sep 19, 2024Updated last year
- Lightweight diffusion transformer for crystalline materials discoveryβ25Jul 26, 2026Updated 2 weeks ago
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)β31Aug 20, 2024Updated last year
- Graph generation with K2-trees (ICLR 2024)β12Mar 19, 2024Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits β’ AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- β22Jul 13, 2026Updated 3 weeks ago
- β35Jul 18, 2026Updated 3 weeks ago
- Implementation for Flexible MOF Generation with Torsion-Aware Flow Matchingβ18Feb 13, 2026Updated 5 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.β18Oct 19, 2025Updated 9 months ago
- Alchemical machine learning interatomic potentialsβ36Nov 8, 2024Updated last year
- Repository to host supporting information and code samples for Accelerated DFTβ38Apr 29, 2025Updated last year
- deCIFer is a transformer-based model for crystal structure prediction, generating Crystallographic Information Files (CIFs) directly fromβ¦β15Aug 3, 2026Updated last week