Implementation for MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks
☆28Aug 28, 2025Updated last year
Alternatives and similar repositories for MOFFlow
Users that are interested in MOFFlow are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Implementation for Flexible MOF Generation with Torsion-Aware Flow Matching☆19Feb 13, 2026Updated 8 months ago
- ☆48Jul 3, 2025Updated last year
- ☆36Oct 24, 2025Updated last year
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆19Oct 7, 2026Updated 2 weeks ago
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆31Aug 20, 2024Updated 2 years ago
- 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.
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆187Apr 14, 2025Updated last year
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆185Oct 29, 2024Updated last year
- Gaussain plane-wave neural operator (GPWNO) is a novel approach to predict the electron density of molecule, combining two types of the b…☆29Sep 19, 2024Updated 2 years ago
- ☆31Sep 29, 2026Updated 3 weeks ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆42Dec 17, 2024Updated last year
- [Nature Communications] Official code for "Siamese Foundation Models for Crystal Structure Prediction".☆17May 13, 2026Updated 5 months ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆75Feb 5, 2026Updated 8 months ago
- deCIFer is a transformer-based model for crystal structure prediction, generating Crystallographic Information Files (CIFs) directly from…☆16Oct 2, 2026Updated 3 weeks ago
- Multi-modal conditioning diffusion model for MOFs generation☆43Nov 19, 2025Updated 11 months 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.
- Coarse-grained Diffusion for Metal-Organic Framework Design☆65Jun 18, 2024Updated 2 years ago
- Generative framework for crystal structure prediction and de novo generation of inorganic crystals.☆60Jun 30, 2026Updated 3 months ago
- This is the data file associated with the publication "User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementatio…☆17Apr 16, 2026Updated 6 months ago
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆34Oct 16, 2026Updated last week
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆25Aug 4, 2026Updated 2 months ago
- A Generative Diffusion Model for Crystal Symmetry☆29Apr 13, 2026Updated 6 months ago
- Deep learning model for predicting adsorption isotherms of MOFs☆18Oct 5, 2022Updated 4 years ago
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆322Apr 13, 2026Updated 6 months ago
- ☆19Oct 14, 2026Updated last week
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆30Apr 5, 2025Updated last year
- AI for crystal materials☆205Updated this week
- PhononBench is a phonon-based benchmark for large-scale dynamical stability evaluation of AI-generated crystals, featuring 100k+ structur…☆40May 29, 2026Updated 4 months ago
- Molecular Crystal Representation from Transformer☆17Dec 19, 2024Updated last year
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆13Feb 19, 2025Updated last year
- Automated physical feature engineering for polymer informatics (APFEforPI), which has been utilized for the exploitation of high thermal …☆15Jun 28, 2024Updated 2 years ago
- 🌟 [NeurIPS '25 Spotlight] Official implement of QHFlow for DFT Hamiltonian prediction☆32Dec 6, 2025Updated 10 months ago
- An AiiDA workflow that implements a fully automated active learning scheme to train a neural network interatomic potential☆14Jul 2, 2026Updated 3 months ago
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆53Sep 15, 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.
- Benchmarking Large Language Models for Materials Science Tools☆17Sep 18, 2025Updated last year
- ☆15Apr 9, 2025Updated last year
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆48Oct 14, 2026Updated last week
- ☆18Jan 31, 2026Updated 8 months ago
- A benchmark for Large Atomistic Models☆20Updated this week
- This WaNo performs the DFT calculation using Vasp code. In this WaNo, the POTCAR might be automatically generated after reading the POSCA…☆14Jun 30, 2025Updated last year
- Development of DFT-trained machine-learning interatomic potentials for lithium niobate, with applications to large-scale MD simulations i…☆15Jul 23, 2026Updated 3 months ago