jablonkagroup/corral-environment-tasks huggingface dataset:
Task: Retrieve Bulk Structure
Environment: catalyst (level_1 subtask)
Description: Retrieve structure of Si from Materials Project and save it as a CIF file. Submit the path to the CIF file.
Allowed tools: get_structure_from_mp_text
Submission format: path to cif file (eg. bulk_structure.cif)
Task: Enumerate Possible Slabs
Environment: catalyst (level_1 subtask)
Description: Enumerate possible slabs from the bulk Si structure and save the result as a JSON file. Submit the path to the JSON file.
Allowed tools: enumerate_slabs_text
Submission format: path to json file (eg. slabs.json)
Task: Choose Slab
Environment: catalyst (level_1 subtask)
Description: Choose one slab from the enumerated slabs (by index) and save it as a CIF file. Submit the path to the CIF file.
Allowed tools: choose_slab_text
Submission format: path to cif file (eg. chosen_slab.cif)
Task: Create CO2 Molecule
Environment: catalyst (level_1 subtask)
Description: Retrieve CO2 molecule structure from Materials Project and save it as a CIF file. Submit the path to the CIF file.
Allowed tools: get_structure_from_mp_text
Submission format: path to cif file (eg. co2.cif)
Task: Identify Adsorption Sites
Environment: catalyst (level_1 subtask)
Description: Determine possible adsorption sites on the chosen slab and save the results as a JSON file. Submit the path to the JSON file.
Allowed tools: get_adsorption_sites_text
Submission format: path to json file (eg. adsorption_sites.json)
Task: Choose Adsorption Site
Environment: catalyst (level_1 subtask)
Description: Choose one adsorption site (preferably ontop site) from the identified sites and save the coordinates to a file. Submit the path to the file.
Allowed tools: choose_adsorption_site_text
Submission format: path to json file (eg. chosen_site.json)
Task: Add CO2 to Silicon Slab
Environment: catalyst (level_1 subtask)
Description: Place the CO2 molecule on the chosen slab at the specified adsorption site with a height of approximately 2.0 Angstrom and save the combined structure as a CIF file. Submit the path to the CIF file.
Allowed tools: add_adsorbate_to_slab_text
Submission format: path to cif file (eg. slab_with_co2.cif)
Task: Retrieve Bulk Structure
Environment: catalyst (level_1 subtask)
Description: Retrieve structure of TiO2 from Materials Project and save it as a CIF file. Submit the path to the CIF file.
Allowed tools: get_structure_from_mp_text
Submission format: path to cif file (eg. bulk_structure.cif)
Task: Enumerate Possible Slabs
Environment: catalyst (level_1 subtask)
Description: Enumerate possible slabs from the bulk TiO2 structure and save the result as a JSON file. Submit the path to the JSON file.
Allowed tools: enumerate_slabs_text
Submission format: path to json file (eg. slabs.json)
Task: Choose Adsorption Site
Environment: catalyst (level_1 subtask)
Description: Choose one adsorption site (preferably a ontop site) from the identified sites and save the coordinates to a file. Submit the path to the file.
Allowed tools: choose_adsorption_site_text
Submission format: path to json file (eg. chosen_site.json)
Task: Retrieve Bulk Structure
Environment: catalyst (level_1 subtask)
Description: Retrieve structure of Cu2O from Materials Project and save it as a CIF file. Submit the path to the CIF file.
Allowed tools: get_structure_from_mp_text
Submission format: path to cif file (eg. bulk_structure.cif)
Task: Enumerate Possible Slabs
Environment: catalyst (level_1 subtask)
Description: Enumerate possible slabs from the bulk Cu2O structure and save the result as a JSON file. Submit the path to the JSON file.
Allowed tools: enumerate_slabs_text
Submission format: path to json file (eg. slabs.json)
Task: Choose Slab
Environment: catalyst (level_1 subtask)
Description: Choose one slab from the enumerated slabs (by index) and save it as a CIF file. Submit the path to the CIF file.
Allowed tools: choose_slab_text
Submission format: path to cif file (eg. chosen_slab.cif )