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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.