Choose an open item, attach the work, and add enough context for review. Closable quests allow one pending or accepted entry per item. You can resubmit after rejection.
In service of the main goal of discovering a rare-earth-free permanent magnet, a fast MAE predictor would be really, really helpful.
As the pipeline stands now, we have quick (high-throughput) ways of:
predicting saturation magnetization
predicting Curie temperature
predicting stability, relaxing structure
generating candidate structures (although still pretty slow)
I developed an approach with a GNN-based Hamiltonian predictor to estimate MAE from first-principles, using https://tb2j.readthedocs.io/en/latest/src/mae.html.
Unfortunately with current run times (10+ minutes per structure), it's quite inefficient to try to work directly into the pipeline where quantity is essential (search process).
I'm looking for someone to develop a new route endpoint that can take in a CIF file and output a predicted value in a more reasonable amount of time. I know it's going to be hard, but it'll be worth it.