Research Data
Materials Discovery
We provide two comparison datasets for the phase map identification problem. The synthetic instances dataset was generated using the synthetic generator (see software). The real instances dataset contains the XRD diffraction patterns for various real binary, ternary and quaternary systems. For more information about the data format and the problem definition, please refer to the publication:
- Le Bras, R., Bernstein, R., Gregoire, J. M., Suram, S. K., Gomes, C. P., Selman, B., & van Dover, R. B. (2014). A Computational Challenge Problem in Materials Discovery: Synthetic Problem Generator and Real-World Datasets. AAAI, 438-443. [pdf]
Additionally, data for the V-Mn-Nb oxide system accompanies the following publication:
- Suram, S.K., Xue, Y., Bai, J., LeBras, R., Rappazzo, B.H., Bernstein, R., Bjorck, J., Zhou, L., van Dover, R.B., Gomes, C.P. and Gregoire, J.M. (2016). Automated Phase Mapping with AgileFD and its Application to Light Absorber Discovery in the V-Mn-Nb Oxide System. ACS Combinatorial Science. doi: 10.1021/acscombsci.6b00153 [pdf]
And data for the Ta-Rh-Pd system accompanies the following publication:
- Gomes, C. P., Bai, J., Xue, Y., Björck, J., Rappazzo, B., Ament, S., Bernstein, R., Suram, S. K., van Dover, R. B., Gregoire, J. M. (2019). CRYSTAL: a multi-agent AI system for automated mapping of materials' crystal structures. MRS Communications, 1-9. 10.1557/mrc.2019.50