Welcome to the IMSE Datathon!

Data

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Data has been obtained from the Catalysis-Hub (https://catalysis-hub.org/). The data directory contains the following files:

• Test_Input.csv - contains the input files for the test set.
• Train.csv - contains the input and output files for the training set.
• coordinates
  • Files of the name {ID}_{ADSORBANT}_STAR.xyz contain the XYZ coordinates of surface of the metal.
  • Files of the name {ID}_{ADSORBANT}_COSTAR.xyz contain the XYZ coordinates of surface of the metal with the adsorbent.