The official code respository for "Crystalformer: Infinitely Connected Attention for Periodic Structure Encoding" (ICLR 2024)
☆28Mar 8, 2025Updated last year
Alternatives and similar repositories for crystalformer
Users that are interested in crystalformer are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆19Jul 1, 2023Updated 2 years ago
- The official code respository for "Rethinking the role of frames for SE(3)-invariant crystal structure modeling" (ICLR 2025)☆16Oct 16, 2025Updated 5 months ago
- ☆11Feb 2, 2024Updated 2 years ago
- ☆12Jul 2, 2025Updated 8 months ago
- Tutorial files to work with ML for the charge density in molecules and solids☆12Feb 22, 2023Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- The latest stable release for the crystal structure prediction code FUSE☆13Oct 28, 2025Updated 4 months ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated last month
- A Continuous Action Space Tree search for INverse desiGn (CASTING)☆15Dec 8, 2023Updated 2 years ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆45Mar 20, 2026Updated last week
- Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.☆11Nov 10, 2022Updated 3 years ago
- Deep learning model for predicting adsorption isotherms of MOFs☆16Oct 5, 2022Updated 3 years ago
- ☆11Nov 19, 2023Updated 2 years ago
- A Foundation Model for Crystal Structure Generation and Prediction☆136Mar 20, 2026Updated last week
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 5 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.
- ☆18Jan 6, 2025Updated last year
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 6 months ago
- Multi-modal conditioning diffusion model for MOFs generation☆43Nov 19, 2025Updated 4 months ago
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆42Feb 11, 2025Updated last year
- Data Science for Materials Science☆66Feb 19, 2026Updated last month
- CrysMMNet: Multimodal Representation for Crystal Property Prediction (UAI-2023)☆20Jun 28, 2024Updated last year
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- Data Science for Materials - Collection of Open Educational Resources☆16Jun 18, 2025Updated 9 months ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Apr 19, 2023Updated 2 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated 11 months ago
- ☆11Sep 1, 2025Updated 6 months ago
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- Point Edge Transformer☆34Sep 28, 2025Updated 5 months ago
- We present the virtual node graph neural network (VGNN) to address the challenges in phonon prediction.☆23Oct 28, 2024Updated last year
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated last month
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆46Aug 20, 2024Updated last year
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆24Mar 5, 2026Updated 3 weeks ago
- Equivariant machine learning model for predicting self-consistent Hubbard parameters☆18Mar 30, 2025Updated 11 months ago
- 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.
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆71Feb 21, 2025Updated last year
- Basic sanity checks for MOFs.☆35Jun 17, 2023Updated 2 years ago
- Local Environment-based Atomic Features☆13Dec 19, 2024Updated last year
- Large language models to generate stable crystals.☆116Jun 18, 2024Updated last year
- Distributed representations of atoms, inspired by the Skip-gram model☆28Jul 16, 2023Updated 2 years ago
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆29Aug 20, 2024Updated last year
- Local geometry optimizer for molecules and crystals based on active learning with neural network ensemble☆17Sep 23, 2023Updated 2 years ago