Lightweight diffusion transformer for crystalline materials discovery
☆28Nov 5, 2026Updated last week
Alternatives and similar repositories for crystalite
Users that are interested in crystalite are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Benchmark for generative models for materials☆58Sep 15, 2026Updated last month
- Crystal structure inpainting☆14Aug 10, 2026Updated 3 months ago
- Generative framework for crystal structure prediction and de novo generation of inorganic crystals.☆61Jun 30, 2026Updated 4 months ago
- Code for "Enhancing Materials Discovery with Valence Constrained Design in Generative Modeling"☆14Apr 2, 2026Updated 7 months ago
- Python package containing a variety of distance functions for crystals, as well as evaluation metrics for crystal generation.☆34Oct 22, 2026Updated 3 weeks 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.
- Crystal Host-Guided Generation☆19Apr 24, 2025Updated last year
- Fast Organic Crystal Structure Prediction with Unit Cell Flow Matching☆36Aug 28, 2026Updated 2 months ago
- A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning i…☆11Apr 22, 2026Updated 6 months ago
- A benchmark for Large Atomistic Models☆21Updated this week
- VibroML: Machine-Learning Vibrational Analysis & Stability☆13Updated this week
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆20Updated this week
- An open-source Python framework that integrates machine learning interatomic potentials (MLIPs) with a tailored batched optimization str…☆12Jul 7, 2026Updated 4 months ago
- Official JAX implementation of Riemannian Mean Flow for flow map learning on manifolds.☆26Oct 8, 2026Updated last month
- TNovD evaluates novelty and quality simultaneously by combining contrastive GNN embeddings with Optimal Transport (OT). It captures both …☆12Aug 10, 2026Updated 3 months 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.
- diffusion models for material generation☆15May 14, 2026Updated 5 months ago
- CUDA-accelerated radial distribution functions using NVIDIA ALCHEMI Toolkit-Ops O(N) neighbor lists and PyTorch.☆34Oct 20, 2026Updated 3 weeks ago
- [NeurIPS 2025 Spotlight] E2Former: An Efficient and Equivariant Transformer with Linear-Scaling Tensor Products☆31Sep 2, 2026Updated 2 months ago
- ☆17Sep 28, 2026Updated last month
- A Python interface for implementation of crystal structure pre-relaxation and prediction using machine-learning inter-atomic potentials.☆11May 20, 2024Updated 2 years ago
- Python software that implements the formulation for evaluating the effects of electron-phonon coupling on the optical properties of defec…☆12Sep 30, 2026Updated last month
- Atom-JEPA: Joint-Embedding Predictive Architecture for 3D Atomistic Systems☆14Nov 4, 2026Updated last week
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆25Aug 4, 2026Updated 3 months ago
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆34Updated this week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ML potentials via transfer learning☆31Updated this week
- An MCP-compatible server providing atomistic simulation capabilities through ASE, pymatgen, etc.☆12Oct 26, 2026Updated 2 weeks ago
- ☆22Jul 3, 2026Updated 4 months ago
- Machine learning potentials for modeling alloys across compositions☆14Oct 12, 2026Updated last month
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆54Sep 15, 2026Updated last month
- Framework to evaluate UMLFFs on experimental data☆18Jul 25, 2026Updated 3 months ago
- JAX implementation of the NequIP neural network interatomic potential☆19Feb 24, 2026Updated 8 months ago
- An easy (and fast) API for popular 3D molecular datasets!☆50May 3, 2026Updated 6 months ago
- Universal PET models in JAX☆12Updated this week
- 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.
- MACE-Field - Fast and accurate machine learning interatomic potentials under an external electric field for predicting dielectric propert…☆33Sep 21, 2026Updated last month
- Package for systematic insights into materials discovery models’ performance through standardized chemical cross-validation protocols☆13Nov 15, 2025Updated 11 months ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆30Oct 16, 2026Updated 3 weeks ago
- Benchmark metrics for crystal structure prediction☆15Aug 1, 2024Updated 2 years ago
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆48Oct 14, 2026Updated 3 weeks ago
- Exceeding double-hybrid accuracy at meta-GGA cost by transferring chemical accuracy from wavefunction methods to DFT. A performant JAX pi…☆14Jul 12, 2026Updated 4 months ago
- Official code implementation of *Towards Unified and Lossless Latent Space for 3D Molecular Latent Diffusion Modeling* (NeurIPS 2025).☆18Nov 5, 2025Updated last year
Are these results useful?