Showcase

We fine-tuned Llama-3 on ~120k crystal structure descriptions, ICSD entries, and Materials Project documentation. The model can answer questions about space groups, Wyckoff positions, and common synthesis routes. It is far from replacing domain expertise but useful as a quick lookup tool and teaching aid. Weights and eval notebook available on HuggingFace.

We just open-sourced our workflow for training equivariant force fields from VASP trajectories. The pipeline handles dataset ingestion, neighbor-list caching, distributed training, and active-learning uncertainty triggers. We spent most of our time on data cleaning because mislabeled stress tensors were silently hurting training stability. The repository includes ready-to-run templates for silicon, Li-ion electrolyte clusters, and oxide surfaces. Feedback is very welcome, especially on experiment tracking and model-card sections. If there is interest, I can post a companion notebook showing integration with ASE geometry optimization.

We launched a continuously updated leaderboard that ranks ML models on their ability to predict thermodynamic stability across a held-out test set derived from WBM. The site includes interactive Pareto plots, per-model error breakdowns, and downloadable prediction files. Source code is fully open and contributions to add new models are welcome via pull request.

Built a web viewer for the OC20/OC22 datasets so you can browse adsorption configurations without downloading the full 800 GB archive. You can filter by adsorbate, surface element, and Miller index, then inspect geometries in an interactive 3D viewer. Backend uses a pre-indexed DuckDB file for sub-second queries.

I wrote a practical walkthrough for students who want to run GPAW from Python without juggling too many environment variables. The tutorial covers reproducible conda setup, PAW dataset checks, k-point path generation, and plotting with matplotlib. The main pain point was making sure MPI launch commands behave consistently across local and cluster environments. I included a minimal silicon example and a section on common numerical pitfalls, especially basis-set convergence. Happy to extend this with spin-polarized examples if that helps newcomers.