Develop faster magnetocrystalline anisotropy energy predictor

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.