The train dataset contains 3602 records of different compounds with their lowest distortion, bond valence, ionic radius between elements, etc.

Data description

Compound: compound name

A: element A

B: element B

Lowest distortion: the structure of the compound

v(A): bond valence in A

v(B): bond valence in B

In literature: if the structure is perovskite or not (the target variable)

The remaining features represent the different ionic radii and bond valence distances, octahedral factors and tolerance factors.

You can find more details on how to save a prediction file here: https://discuss.dphi.tech/t/how-to-submit-predictions/548

Sample submission: You should submit a CSV file with a header row and the sample submission can be found below:

prediction

TRUE

FALSE

FALSE

FALSE

TRUE

TRUE

FALSE

FALSE

FALSE

FALSE

.

.

.

Etc.

Note that the header name should be ‘prediction’ else it will throw an evaluation error.

Steps to follow to submit your notebook:

Go to the Notebook section on this challenge page
Click on the 'Upload Notebook' button on top left corner as shown in the image below:
Make sure to make the visibility of your notebook as 'public' while uploading the notebook.
Provide Notebook Title, Summary, add some tags, go to next, chose a file and click on Upload.

Thomas, Tiju; Behara, Santosh; Poonawala, Taher (2020), “Data for: Crystal structure classification in ABO3 perovskites via machine learning”.

Data Sprint #43: Classification of ABO3 perovskite solids