{ "body": {}, "parameters": {}, "input_asset": { "assetId": "e5fbd550-bfa0-4fd4-af47-b1d280fa25fb", "assetType": "file" }, "side_effects": true }
{ "file": { "name": "znmgh_gen_13.cif - relaxed", "type": "application/octet-stream", "filename": "znmgh_gen_13_relaxed.cif", "extension": "cif", "description": "Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -87.7079 eV" }, "steps": 13, "input_symmetry": { "point_group": "1", "crystal_system": "triclinic", "is_centrosymmetric": false, "space_group_number": 1, "space_group_symbol": "P1" }, "output_symmetry": { "point_group": "1", "crystal_system": "triclinic", "is_centrosymmetric": false, "space_group_number": 1, "space_group_symbol": "P1" }, "starting_energy": -87.64262390136719, "optimized_energy": -87.70787811279297 }
{ "body": {}, "parameters": {}, "input_asset": { "assetId": "9cc05802-e9a1-471a-9ab1-25167dd9aebb", "assetType": "file" }, "side_effects": true }
{ "file": { "name": "ZrFe12Si2B - relaxed", "type": "application/octet-stream", "filename": "ZrFe12Si2B_relaxed.cif", "extension": "cif", "description": "Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -1007.3084 eV" }, "steps": 13, "input_symmetry": { "point_group": "-43m", "crystal_system": "cubic", "is_centrosymmetric": false, "space_group_number": 217, "space_group_symbol": "I-43m" }, "output_symmetry": { "point_group": "1", "crystal_system": "triclinic", "is_centrosymmetric": false, "space_group_number": 1, "space_group_symbol": "P1" }, "starting_energy": -1006.7939453125, "optimized_energy": -1007.3084106445312 }
Relax a material structure
Last week we introduced a few new routes to the Materials Science API from . This work is part of a broader effort to create a suite of tools that eventually can be commanded by an AI agent for automa