Hello! Welcome to my personal page. My name is Pedro, and I have just finished my (as of time of writing)
PhD in Materials Science and Engineering, at the National Institute for Materials Science (NIMS) / University of Tsukuba in Tsukuba, Japan.

My research focused in optimizing/searching magnetocaloric materials for possible use in solid-state hydrogen liquefaction systems.

My most recently work is the open source package XERUS (Xray Estimation Using Similarity and Refinement). XERUS is a tool created after roughly one year and half of work (working on and off) to help me accelerate my research workflow from material prediction & screening and synthesis to property evaluation. It relies mostly on similarity calculation plus structure refinement, so it does not require any model pre-training, so it kinda can be used on-the-fly to obtain quick results just after an experiment finished.

It has been published at:

Baptista de Castro, P., Terashima, K., Esparza Echevarria, M.G., Takeya, H. and Takano, Y. (2022), XERUS: An Open-Source Tool for Quick XRD Phase Identification and Refinement Automation. Adv. Theory Simul. 2100588. https://doi.org/10.1002/adts.202100588

and it is freely available at my GitHub. You can check few Examples on few of our own data. We also have a Benchmark of XERUS and the most recent (up to my knowledge) CNN-based deep learning approach for multiphase classification of XRD.