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Running
| [ | |
| { | |
| "id": "1", | |
| "category": "smiles_lookup", | |
| "query": "Provide the SMILES string corresponding to this molecule: sulfur dioxide", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "sulfur dioxide" | |
| } | |
| } | |
| ], | |
| "result": { | |
| "name": "sulfur dioxide", | |
| "smiles": "O=S=O" | |
| }, | |
| "structured_output": { | |
| "smiles": [ | |
| "O=S=O" | |
| ], | |
| "scalar_answer": null, | |
| "dipole": null, | |
| "vibrational_answer": null, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| }, | |
| { | |
| "id": "2", | |
| "category": "smiles_lookup", | |
| "query": "Provide the SMILES string corresponding to this molecule: Nitrogen Dioxide", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Nitrogen Dioxide" | |
| } | |
| } | |
| ], | |
| "result": { | |
| "name": "Nitrogen Dioxide", | |
| "smiles": "N(=O)[O]" | |
| }, | |
| "structured_output": { | |
| "smiles": [ | |
| "N(=O)[O]" | |
| ], | |
| "scalar_answer": null, | |
| "dipole": null, | |
| "vibrational_answer": null, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| }, | |
| { | |
| "id": "3", | |
| "category": "smiles_lookup", | |
| "query": "Provide the SMILES string corresponding to this molecule: water", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "water" | |
| } | |
| } | |
| ], | |
| "result": { | |
| "name": "water", | |
| "smiles": "O" | |
| }, | |
| "structured_output": { | |
| "smiles": [ | |
| "O" | |
| ], | |
| "scalar_answer": null, | |
| "dipole": null, | |
| "vibrational_answer": null, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| }, | |
| { | |
| "id": "4", | |
| "category": "smiles_lookup", | |
| "query": "Provide the SMILES string corresponding to this molecule: carbon dioxide", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "carbon dioxide" | |
| } | |
| } | |
| ], | |
| "result": { | |
| "name": "carbon dioxide", | |
| "smiles": "C(=O)=O" | |
| }, | |
| "structured_output": { | |
| "smiles": [ | |
| "C(=O)=O" | |
| ], | |
| "scalar_answer": null, | |
| "dipole": null, | |
| "vibrational_answer": null, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| }, | |
| { | |
| "id": "5", | |
| "category": "optimization_from_name", | |
| "query": "Run geometry optimization for sulfur dioxide and report its energy using the mace_mp calculator with the medium-mpa-0 model.", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "sulfur dioxide" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "O=S=O" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "opt", | |
| "calculator": { | |
| "calculator_type": "mace_mp", | |
| "model": "medium-mpa-0" | |
| } | |
| } | |
| } | |
| } | |
| ], | |
| "result": { | |
| "status": "success", | |
| "message": "Simulation completed. Results saved to /var/folders/5b/vkn1l5ys6pz8nyp5rbcprw800000gp/T/chemgraph_gt_frvn7mte/entry_5/output.json", | |
| "single_point_energy": -16.815808019358535, | |
| "unit": "eV" | |
| }, | |
| "structured_output": { | |
| "smiles": null, | |
| "scalar_answer": { | |
| "value": -16.815808019358535, | |
| "property": "optimized energy", | |
| "unit": "eV" | |
| }, | |
| "dipole": null, | |
| "vibrational_answer": null, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| }, | |
| { | |
| "id": "6", | |
| "category": "vibrations_from_name", | |
| "query": "Report the vibrational frequencies of water using the mace_mp calculator with the medium-mpa-0 model.", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "water" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "O" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "vib", | |
| "calculator": { | |
| "calculator_type": "mace_mp", | |
| "model": "medium-mpa-0" | |
| } | |
| } | |
| } | |
| } | |
| ], | |
| "result": { | |
| "status": "success", | |
| "result": { | |
| "vibrational_frequencies": { | |
| "energies": [ | |
| "5.278838012595982i", | |
| "0.04764407633090353i", | |
| "0.005321020506525112i", | |
| "0.06055744294822688", | |
| "4.520458491661813", | |
| "5.344478380954939", | |
| "207.53984955909357", | |
| "461.6946537572708", | |
| "484.0428021965612" | |
| ], | |
| "energy_unit": "meV", | |
| "frequencies": [ | |
| "42.57670028478123i", | |
| "0.38427539421474816i", | |
| "0.04291692504579866i", | |
| "0.48842872091682965", | |
| "36.4599568863508", | |
| "43.1061255642714", | |
| "1673.921789367551", | |
| "3723.818546658187", | |
| "3904.0685213209904" | |
| ], | |
| "frequency_unit": "cm-1" | |
| } | |
| }, | |
| "message": "Vibrational analysis completed; frequencies returned. Full results (structure, vibrations and metadata) saved to /var/folders/5b/vkn1l5ys6pz8nyp5rbcprw800000gp/T/chemgraph_gt_frvn7mte/entry_6/output.json." | |
| }, | |
| "structured_output": { | |
| "smiles": null, | |
| "scalar_answer": null, | |
| "dipole": null, | |
| "vibrational_answer": { | |
| "frequency_cm1": [ | |
| "42.57670028478123i", | |
| "0.38427539421474816i", | |
| "0.04291692504579866i", | |
| "0.48842872091682965", | |
| "36.4599568863508", | |
| "43.1061255642714", | |
| "1673.921789367551", | |
| "3723.818546658187", | |
| "3904.0685213209904" | |
| ] | |
| }, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| }, | |
| { | |
| "id": "7", | |
| "category": "thermochemistry_from_name", | |
| "query": "Report the thermochemical properties (Gibbs free energy) of carbon dioxide at 800 K using GFN2-xTB.", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "carbon dioxide" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "O=C=O" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "TBLite", | |
| "method": "GFN2-xTB" | |
| }, | |
| "temperature": 800 | |
| } | |
| } | |
| } | |
| ], | |
| "result": { | |
| "status": "success", | |
| "result": { | |
| "thermochemistry": { | |
| "enthalpy": -279.8479687871829, | |
| "entropy": 0.00267553279139694, | |
| "gibbs_free_energy": -281.98839502030046, | |
| "unit": "eV" | |
| } | |
| }, | |
| "message": "Thermochemistry computed and returned. Full results (structure, vibrations, thermochemistry and metadata) saved to /var/folders/5b/vkn1l5ys6pz8nyp5rbcprw800000gp/T/chemgraph_gt_frvn7mte/entry_7/output.json" | |
| }, | |
| "structured_output": { | |
| "smiles": null, | |
| "scalar_answer": { | |
| "value": -281.98839502030046, | |
| "property": "Gibbs free energy", | |
| "unit": "eV" | |
| }, | |
| "dipole": null, | |
| "vibrational_answer": null, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| }, | |
| { | |
| "id": "8", | |
| "category": "dipole_from_name", | |
| "query": "Report the dipole moment of carbon monoxide using GFN2-xTB.", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "carbon monoxide" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "[C-]#[O+]" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "dipole", | |
| "calculator": { | |
| "calculator_type": "TBLite", | |
| "method": "GFN2-xTB" | |
| } | |
| } | |
| } | |
| } | |
| ], | |
| "result": { | |
| "status": "success", | |
| "message": "Simulation completed. Results saved to /var/folders/5b/vkn1l5ys6pz8nyp5rbcprw800000gp/T/chemgraph_gt_frvn7mte/entry_8/output.json", | |
| "dipole_moment": [ | |
| -0.1278, | |
| -0.0, | |
| -0.0 | |
| ] | |
| }, | |
| "structured_output": { | |
| "smiles": null, | |
| "scalar_answer": null, | |
| "dipole": { | |
| "value": [ | |
| -0.1278, | |
| -0.0, | |
| -0.0 | |
| ], | |
| "unit": "e * Angstrom" | |
| }, | |
| "vibrational_answer": null, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| }, | |
| { | |
| "id": "9", | |
| "category": "energy_from_name", | |
| "query": "Report the single-point energy of nitrogen using the mace_mp calculator with the medium-mpa-0 model.", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "nitrogen" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "N#N" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "energy", | |
| "calculator": { | |
| "calculator_type": "mace_mp", | |
| "model": "medium-mpa-0" | |
| } | |
| } | |
| } | |
| } | |
| ], | |
| "result": { | |
| "status": "success", | |
| "message": "Simulation completed. Results saved to /var/folders/5b/vkn1l5ys6pz8nyp5rbcprw800000gp/T/chemgraph_gt_frvn7mte/entry_9/output.json", | |
| "single_point_energy": -16.42796020021993, | |
| "unit": "eV" | |
| }, | |
| "structured_output": { | |
| "smiles": null, | |
| "scalar_answer": { | |
| "value": -16.42796020021993, | |
| "property": "single-point energy", | |
| "unit": "eV" | |
| }, | |
| "dipole": null, | |
| "vibrational_answer": null, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| }, | |
| { | |
| "id": "10", | |
| "category": "optimization_from_name", | |
| "query": "Run geometry optimization for ethene and report its energy using GFN2-xTB.", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "ethene" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "C=C" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "opt", | |
| "calculator": { | |
| "calculator_type": "TBLite", | |
| "method": "GFN2-xTB" | |
| } | |
| } | |
| } | |
| } | |
| ], | |
| "result": { | |
| "status": "success", | |
| "message": "Simulation completed. Results saved to /var/folders/5b/vkn1l5ys6pz8nyp5rbcprw800000gp/T/chemgraph_gt_frvn7mte/entry_10/output.json", | |
| "single_point_energy": -170.64969292571732, | |
| "unit": "eV" | |
| }, | |
| "structured_output": { | |
| "smiles": null, | |
| "scalar_answer": { | |
| "value": -170.64969292571732, | |
| "property": "optimized energy", | |
| "unit": "eV" | |
| }, | |
| "dipole": null, | |
| "vibrational_answer": null, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| }, | |
| { | |
| "id": "11", | |
| "category": "vibrations_from_name", | |
| "query": "Report the vibrational frequencies of ethanol using GFN2-xTB.", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "ethanol" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "CCO" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "vib", | |
| "calculator": { | |
| "calculator_type": "TBLite", | |
| "method": "GFN2-xTB" | |
| } | |
| } | |
| } | |
| } | |
| ], | |
| "result": { | |
| "status": "success", | |
| "result": { | |
| "vibrational_frequencies": { | |
| "energies": [ | |
| "2.8487477679839643i", | |
| "1.3603132350517313i", | |
| "0.21983103123530795i", | |
| "0.008847334847696479i", | |
| "0.14881363935060374", | |
| "1.1251489861100825", | |
| "27.798397380880044", | |
| "42.20918825555526", | |
| "52.10585749803683", | |
| "103.03144226048379", | |
| "115.54432766433835", | |
| "129.56743496749917", | |
| "135.15038253526848", | |
| "140.11576517953577", | |
| "153.1473372364278", | |
| "162.9209544186835", | |
| "167.31662813377304", | |
| "174.18841138098222", | |
| "183.86516633114854", | |
| "184.71269264793713", | |
| "185.60849327672528", | |
| "355.65983750781385", | |
| "369.881948660016", | |
| "374.1891849590732", | |
| "377.5211675990388", | |
| "377.9664145403596", | |
| "439.2993477525492" | |
| ], | |
| "energy_unit": "meV", | |
| "frequencies": [ | |
| "22.976700481238225i", | |
| "10.97166625761575i", | |
| "1.7730568560479967i", | |
| "0.07135856853925851i", | |
| "1.2002629566960932", | |
| "9.074938659422148", | |
| "224.20919733828583", | |
| "340.44006528188726", | |
| "420.2620865580306", | |
| "831.0046314295005", | |
| "931.9278592812555", | |
| "1045.0318483188712", | |
| "1090.0613576031817", | |
| "1130.1098698211686", | |
| "1235.2165876976974", | |
| "1314.046127167208", | |
| "1349.4996269469866", | |
| "1404.92429711877", | |
| "1482.9725899929615", | |
| "1489.8083507962422", | |
| "1497.0334701872569", | |
| "2868.590070157765", | |
| "2983.299133496947", | |
| "3018.0393374060463", | |
| "3044.9135900119045", | |
| "3048.504748810128", | |
| "3543.1882205762395" | |
| ], | |
| "frequency_unit": "cm-1" | |
| } | |
| }, | |
| "message": "Vibrational analysis completed; frequencies returned. Full results (structure, vibrations and metadata) saved to /var/folders/5b/vkn1l5ys6pz8nyp5rbcprw800000gp/T/chemgraph_gt_frvn7mte/entry_11/output.json." | |
| }, | |
| "structured_output": { | |
| "smiles": null, | |
| "scalar_answer": null, | |
| "dipole": null, | |
| "vibrational_answer": { | |
| "frequency_cm1": [ | |
| "22.976700481238225i", | |
| "10.97166625761575i", | |
| "1.7730568560479967i", | |
| "0.07135856853925851i", | |
| "1.2002629566960932", | |
| "9.074938659422148", | |
| "224.20919733828583", | |
| "340.44006528188726", | |
| "420.2620865580306", | |
| "831.0046314295005", | |
| "931.9278592812555", | |
| "1045.0318483188712", | |
| "1090.0613576031817", | |
| "1130.1098698211686", | |
| "1235.2165876976974", | |
| "1314.046127167208", | |
| "1349.4996269469866", | |
| "1404.92429711877", | |
| "1482.9725899929615", | |
| "1489.8083507962422", | |
| "1497.0334701872569", | |
| "2868.590070157765", | |
| "2983.299133496947", | |
| "3018.0393374060463", | |
| "3044.9135900119045", | |
| "3048.504748810128", | |
| "3543.1882205762395" | |
| ] | |
| }, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| }, | |
| { | |
| "id": "12", | |
| "category": "thermochemistry_from_name", | |
| "query": "Report the thermochemical properties (Gibbs free energy) of methane at 500 K using the mace_mp calculator with the medium-mpa-0 model.", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "methane" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "C" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "mace_mp", | |
| "model": "medium-mpa-0" | |
| }, | |
| "temperature": 500 | |
| } | |
| } | |
| } | |
| ], | |
| "result": { | |
| "status": "success", | |
| "result": { | |
| "thermochemistry": { | |
| "enthalpy": -21.793386183692945, | |
| "entropy": 0.0021505247570400435, | |
| "gibbs_free_energy": -22.868648562212968, | |
| "unit": "eV" | |
| } | |
| }, | |
| "message": "Thermochemistry computed and returned. Full results (structure, vibrations, thermochemistry and metadata) saved to /var/folders/5b/vkn1l5ys6pz8nyp5rbcprw800000gp/T/chemgraph_gt_frvn7mte/entry_12/output.json" | |
| }, | |
| "structured_output": { | |
| "smiles": null, | |
| "scalar_answer": { | |
| "value": -22.868648562212968, | |
| "property": "Gibbs free energy", | |
| "unit": "eV" | |
| }, | |
| "dipole": null, | |
| "vibrational_answer": null, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| }, | |
| { | |
| "id": "13", | |
| "category": "dipole_from_name", | |
| "query": "Report the dipole moment of ammonia using GFN2-xTB.", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "ammonia" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "N" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "dipole", | |
| "calculator": { | |
| "calculator_type": "TBLite", | |
| "method": "GFN2-xTB" | |
| } | |
| } | |
| } | |
| } | |
| ], | |
| "result": { | |
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| false | |
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| "calculator_type": "mace_mp", | |
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| { | |
| "id": "20", | |
| "category": "thermochemistry_from_name", | |
| "query": "Report the thermochemical properties (Gibbs free energy) of propane at 300 K using GFN2-xTB.", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "propane" | |
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| "smiles_to_coordinate_file": { | |
| "smiles": "CCC" | |
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| "temperature": 300 | |
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| { | |
| "extract_output_json": { | |
| "json_file": "output.json" | |
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| "result": { | |
| "input_structure_file": "molecule.xyz", | |
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| "input_structure_file": "molecule.xyz", | |
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| "dipole_unit": " e * angstrom", | |
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| "1.931067548399899i", | |
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| "energy_unit": "meV", | |
| "frequencies": [ | |
| "15.575110287852356i", | |
| "3.2377979609327068i", | |
| "0.2055262295791343i", | |
| "0.2062190210865504", | |
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| "3036.9926592135735", | |
| "3038.0258085298933" | |
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| "frequency_unit": "cm-1" | |
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| "success": true, | |
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| "structured_output": { | |
| "smiles": null, | |
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| "value": -285.74204449105787, | |
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| }, | |
| { | |
| "id": "21", | |
| "category": "optimization_from_smiles", | |
| "query": "Run geometry optimization using the mace_mp calculator with the medium-mpa-0 model for the molecule with SMILES: O=S=O and report its energy.", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "O=S=O" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "opt", | |
| "calculator": { | |
| "calculator_type": "mace_mp", | |
| "model": "medium-mpa-0" | |
| } | |
| } | |
| } | |
| } | |
| ], | |
| "result": { | |
| "status": "success", | |
| "message": "Simulation completed. Results saved to /var/folders/5b/vkn1l5ys6pz8nyp5rbcprw800000gp/T/chemgraph_gt_frvn7mte/entry_21/output.json", | |
| "single_point_energy": -16.815808019358535, | |
| "unit": "eV" | |
| }, | |
| "structured_output": { | |
| "smiles": null, | |
| "scalar_answer": { | |
| "value": -16.815808019358535, | |
| "property": "optimized energy", | |
| "unit": "eV" | |
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| "dipole": null, | |
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| } | |
| } | |
| }, | |
| { | |
| "id": "22", | |
| "category": "vibrations_from_smiles", | |
| "query": "Report the vibrational frequencies using the mace_mp calculator with the medium-mpa-0 model for the molecule with SMILES: O.", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "O" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "vib", | |
| "calculator": { | |
| "calculator_type": "mace_mp", | |
| "model": "medium-mpa-0" | |
| } | |
| } | |
| } | |
| } | |
| ], | |
| "result": { | |
| "status": "success", | |
| "result": { | |
| "vibrational_frequencies": { | |
| "energies": [ | |
| "5.278838012595982i", | |
| "0.04764407633090353i", | |
| "0.005321020506525112i", | |
| "0.06055744294822688", | |
| "4.520458491661813", | |
| "5.344478380954939", | |
| "207.53984955909357", | |
| "461.6946537572708", | |
| "484.0428021965612" | |
| ], | |
| "energy_unit": "meV", | |
| "frequencies": [ | |
| "42.57670028478123i", | |
| "0.38427539421474816i", | |
| "0.04291692504579866i", | |
| "0.48842872091682965", | |
| "36.4599568863508", | |
| "43.1061255642714", | |
| "1673.921789367551", | |
| "3723.818546658187", | |
| "3904.0685213209904" | |
| ], | |
| "frequency_unit": "cm-1" | |
| } | |
| }, | |
| "message": "Vibrational analysis completed; frequencies returned. Full results (structure, vibrations and metadata) saved to /var/folders/5b/vkn1l5ys6pz8nyp5rbcprw800000gp/T/chemgraph_gt_frvn7mte/entry_22/output.json." | |
| }, | |
| "structured_output": { | |
| "smiles": null, | |
| "scalar_answer": null, | |
| "dipole": null, | |
| "vibrational_answer": { | |
| "frequency_cm1": [ | |
| "42.57670028478123i", | |
| "0.38427539421474816i", | |
| "0.04291692504579866i", | |
| "0.48842872091682965", | |
| "36.4599568863508", | |
| "43.1061255642714", | |
| "1673.921789367551", | |
| "3723.818546658187", | |
| "3904.0685213209904" | |
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| "ir_spectrum": null, | |
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| } | |
| } | |
| }, | |
| { | |
| "id": "23", | |
| "category": "thermochemistry_from_smiles", | |
| "query": "Report the thermochemical properties (Gibbs free energy) at 800 K using GFN2-xTB for the molecule with SMILES: O=C=O.", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "O=C=O" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "TBLite", | |
| "method": "GFN2-xTB" | |
| }, | |
| "temperature": 800 | |
| } | |
| } | |
| } | |
| ], | |
| "result": { | |
| "status": "success", | |
| "result": { | |
| "thermochemistry": { | |
| "enthalpy": -279.8479687871829, | |
| "entropy": 0.002675532791396937, | |
| "gibbs_free_energy": -281.9883950203004, | |
| "unit": "eV" | |
| } | |
| }, | |
| "message": "Thermochemistry computed and returned. Full results (structure, vibrations, thermochemistry and metadata) saved to /var/folders/5b/vkn1l5ys6pz8nyp5rbcprw800000gp/T/chemgraph_gt_frvn7mte/entry_23/output.json" | |
| }, | |
| "structured_output": { | |
| "smiles": null, | |
| "scalar_answer": { | |
| "value": -281.9883950203004, | |
| "property": "Gibbs free energy", | |
| "unit": "eV" | |
| }, | |
| "dipole": null, | |
| "vibrational_answer": null, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| }, | |
| { | |
| "id": "24", | |
| "category": "dipole_from_smiles", | |
| "query": "Report the dipole moment using GFN2-xTB for the molecule with SMILES: [C-]#[O+].", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "[C-]#[O+]" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "dipole", | |
| "calculator": { | |
| "calculator_type": "TBLite", | |
| "method": "GFN2-xTB" | |
| } | |
| } | |
| } | |
| } | |
| ], | |
| "result": { | |
| "status": "success", | |
| "message": "Simulation completed. Results saved to /var/folders/5b/vkn1l5ys6pz8nyp5rbcprw800000gp/T/chemgraph_gt_frvn7mte/entry_24/output.json", | |
| "dipole_moment": [ | |
| -0.1278, | |
| -0.0, | |
| -0.0 | |
| ] | |
| }, | |
| "structured_output": { | |
| "smiles": null, | |
| "scalar_answer": null, | |
| "dipole": { | |
| "value": [ | |
| -0.1278, | |
| -0.0, | |
| -0.0 | |
| ], | |
| "unit": "e * Angstrom" | |
| }, | |
| "vibrational_answer": null, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| }, | |
| { | |
| "id": "25", | |
| "category": "energy_from_smiles", | |
| "query": "Report the single-point energy using the mace_mp calculator with the medium-mpa-0 model for the molecule with SMILES: N#N.", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "N#N" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "energy", | |
| "calculator": { | |
| "calculator_type": "mace_mp", | |
| "model": "medium-mpa-0" | |
| } | |
| } | |
| } | |
| } | |
| ], | |
| "result": { | |
| "status": "success", | |
| "message": "Simulation completed. Results saved to /var/folders/5b/vkn1l5ys6pz8nyp5rbcprw800000gp/T/chemgraph_gt_frvn7mte/entry_25/output.json", | |
| "single_point_energy": -16.42796020021993, | |
| "unit": "eV" | |
| }, | |
| "structured_output": { | |
| "smiles": null, | |
| "scalar_answer": { | |
| "value": -16.42796020021993, | |
| "property": "single-point energy", | |
| "unit": "eV" | |
| }, | |
| "dipole": null, | |
| "vibrational_answer": null, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| }, | |
| { | |
| "id": "26", | |
| "category": "energy_from_smiles", | |
| "query": "Report the single-point energy using GFN2-xTB for the molecule with SMILES: CC.", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "CC" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "energy", | |
| "calculator": { | |
| "calculator_type": "TBLite", | |
| "method": "GFN2-xTB" | |
| } | |
| } | |
| } | |
| } | |
| ], | |
| "result": { | |
| "status": "success", | |
| "message": "Simulation completed. Results saved to /var/folders/5b/vkn1l5ys6pz8nyp5rbcprw800000gp/T/chemgraph_gt_frvn7mte/entry_26/output.json", | |
| "single_point_energy": -199.57632432831485, | |
| "unit": "eV" | |
| }, | |
| "structured_output": { | |
| "smiles": null, | |
| "scalar_answer": { | |
| "value": -199.57632432831485, | |
| "property": "single-point energy", | |
| "unit": "eV" | |
| }, | |
| "dipole": null, | |
| "vibrational_answer": null, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| }, | |
| { | |
| "id": "27", | |
| "category": "dipole_from_smiles", | |
| "query": "Report the dipole moment using GFN2-xTB for the molecule with SMILES: O=CO.", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "O=CO" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "dipole", | |
| "calculator": { | |
| "calculator_type": "TBLite", | |
| "method": "GFN2-xTB" | |
| } | |
| } | |
| } | |
| } | |
| ], | |
| "result": { | |
| "status": "success", | |
| "message": "Simulation completed. Results saved to /var/folders/5b/vkn1l5ys6pz8nyp5rbcprw800000gp/T/chemgraph_gt_frvn7mte/entry_27/output.json", | |
| "dipole_moment": [ | |
| 0.2982, | |
| -0.3036, | |
| -0.0806 | |
| ] | |
| }, | |
| "structured_output": { | |
| "smiles": null, | |
| "scalar_answer": null, | |
| "dipole": { | |
| "value": [ | |
| 0.2982, | |
| -0.3036, | |
| -0.0806 | |
| ], | |
| "unit": "e * Angstrom" | |
| }, | |
| "vibrational_answer": null, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| }, | |
| { | |
| "id": "28", | |
| "category": "optimization_from_smiles", | |
| "query": "Run geometry optimization using GFN2-xTB for the molecule with SMILES: [C-]#[O+] and report its energy.", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "[C-]#[O+]" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "opt", | |
| "calculator": { | |
| "calculator_type": "TBLite", | |
| "method": "GFN2-xTB" | |
| } | |
| } | |
| } | |
| }, | |
| { | |
| "extract_output_json": { | |
| "json_file": "output.json" | |
| } | |
| } | |
| ], | |
| "result": { | |
| "input_structure_file": "molecule.xyz", | |
| "converged": true, | |
| "final_structure": { | |
| "numbers": [ | |
| 6, | |
| 8 | |
| ], | |
| "positions": [ | |
| [ | |
| 0.5636640099849505, | |
| 1.1833012223432164e-17, | |
| 7.385689453225058e-17 | |
| ], | |
| [ | |
| -0.5636640099849506, | |
| -1.1655577734965483e-17, | |
| -7.366045646342532e-17 | |
| ] | |
| ], | |
| "cell": [ | |
| [ | |
| 0.0, | |
| 0.0, | |
| 0.0 | |
| ], | |
| [ | |
| 0.0, | |
| 0.0, | |
| 0.0 | |
| ], | |
| [ | |
| 0.0, | |
| 0.0, | |
| 0.0 | |
| ] | |
| ], | |
| "pbc": [ | |
| false, | |
| false, | |
| false | |
| ] | |
| }, | |
| "simulation_input": { | |
| "input_structure_file": "molecule.xyz", | |
| "output_results_file": "output.json", | |
| "driver": "opt", | |
| "optimizer": "bfgs", | |
| "calculator": { | |
| "calculator_type": "TBLite", | |
| "method": "GFN2-xTB", | |
| "charge": null, | |
| "multiplicity": null, | |
| "accuracy": 1.0, | |
| "electronic_temperature": 300.0, | |
| "max_iterations": 250, | |
| "initial_guess": "sad", | |
| "mixer_damping": 0.4, | |
| "electric_field": null, | |
| "spin_polarization": null, | |
| "cache_api": true, | |
| "verbosity": 0 | |
| }, | |
| "fmax": 0.01, | |
| "steps": 1000, | |
| "temperature": null, | |
| "pressure": 101325.0 | |
| }, | |
| "single_point_energy": -166.58403031419738, | |
| "energy_unit": "eV", | |
| "dipole_value": [ | |
| null, | |
| null, | |
| null | |
| ], | |
| "dipole_unit": " e * angstrom", | |
| "vibrational_frequencies": {}, | |
| "ir_data": {}, | |
| "thermochemistry": {}, | |
| "success": true, | |
| "error": "", | |
| "wall_time": 0.027287960052490234 | |
| }, | |
| "structured_output": { | |
| "smiles": null, | |
| "scalar_answer": { | |
| "value": -166.58403031419738, | |
| "property": "single-point energy", | |
| "unit": "eV" | |
| }, | |
| "dipole": null, | |
| "vibrational_answer": null, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| }, | |
| { | |
| "id": "29", | |
| "category": "vibrations_from_smiles", | |
| "query": "Report the vibrational frequencies using the mace_mp calculator with the medium-mpa-0 model for the molecule with SMILES: OO.", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "OO" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "vib", | |
| "calculator": { | |
| "calculator_type": "mace_mp", | |
| "model": "medium-mpa-0" | |
| } | |
| } | |
| } | |
| }, | |
| { | |
| "extract_output_json": { | |
| "json_file": "output.json" | |
| } | |
| } | |
| ], | |
| "result": { | |
| "input_structure_file": "molecule.xyz", | |
| "converged": true, | |
| "final_structure": { | |
| "numbers": [ | |
| 8, | |
| 8, | |
| 1, | |
| 1 | |
| ], | |
| "positions": [ | |
| [ | |
| 0.7173313648954498, | |
| -0.3035068172317547, | |
| 0.14914178551688717 | |
| ], | |
| [ | |
| -0.7100699595038744, | |
| -0.30792042922766866, | |
| -0.17294367023482538 | |
| ], | |
| [ | |
| 1.0401875068657742, | |
| 0.3386440627911562, | |
| -0.5155796228581969 | |
| ], | |
| [ | |
| -1.0474489122573503, | |
| 0.2727831936682675, | |
| 0.5393814975761353 | |
| ] | |
| ], | |
| "cell": [ | |
| [ | |
| 0.0, | |
| 0.0, | |
| 0.0 | |
| ], | |
| [ | |
| 0.0, | |
| 0.0, | |
| 0.0 | |
| ], | |
| [ | |
| 0.0, | |
| 0.0, | |
| 0.0 | |
| ] | |
| ], | |
| "pbc": [ | |
| false, | |
| false, | |
| false | |
| ] | |
| }, | |
| "simulation_input": { | |
| "input_structure_file": "molecule.xyz", | |
| "output_results_file": "output.json", | |
| "driver": "vib", | |
| "optimizer": "bfgs", | |
| "calculator": { | |
| "calculator_type": "mace_mp", | |
| "model": "medium-mpa-0", | |
| "device": "cpu", | |
| "default_dtype": "float64", | |
| "dispersion": false, | |
| "damping": "bj", | |
| "dispersion_xc": "pbe", | |
| "dispersion_cutoff": 21.167088422553647 | |
| }, | |
| "fmax": 0.01, | |
| "steps": 1000, | |
| "temperature": null, | |
| "pressure": 101325.0 | |
| }, | |
| "single_point_energy": -17.680770798599116, | |
| "energy_unit": "eV", | |
| "dipole_value": [ | |
| null, | |
| null, | |
| null | |
| ], | |
| "dipole_unit": " e * angstrom", | |
| "vibrational_frequencies": { | |
| "energies": [ | |
| "5.839866667656922i", | |
| "1.4593731001068235i", | |
| "0.12933134375735306i", | |
| "0.021255179803343262i", | |
| "0.006931986696477268", | |
| "1.2933954804428005", | |
| "3.035423994928984", | |
| "139.88888051204034", | |
| "158.52951837598707", | |
| "166.69219033890974", | |
| "458.14470997922837", | |
| "461.2410654321238" | |
| ], | |
| "energy_unit": "meV", | |
| "frequencies": [ | |
| "47.1017015901266i", | |
| "11.770637958326722i", | |
| "1.0431276442742923i", | |
| "0.17143458803371012i", | |
| "0.05591024374109585", | |
| "10.431938163115298", | |
| "24.482345804312516", | |
| "1128.2799215514706", | |
| "1278.6268065205938", | |
| "1344.463196434259", | |
| "3695.186318901835", | |
| "3720.160110061652" | |
| ], | |
| "frequency_unit": "cm-1" | |
| }, | |
| "ir_data": {}, | |
| "thermochemistry": {}, | |
| "success": true, | |
| "error": "", | |
| "wall_time": 0.7819240093231201 | |
| }, | |
| "structured_output": { | |
| "smiles": null, | |
| "scalar_answer": { | |
| "value": -17.680770798599116, | |
| "property": "single-point energy", | |
| "unit": "eV" | |
| }, | |
| "dipole": null, | |
| "vibrational_answer": null, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| }, | |
| { | |
| "id": "30", | |
| "category": "thermochemistry_from_smiles", | |
| "query": "Report the thermochemical properties (Gibbs free energy) at 300 K using GFN2-xTB for the molecule with SMILES: CC(=O)N.", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "CC(=O)N" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "TBLite", | |
| "method": "GFN2-xTB" | |
| }, | |
| "temperature": 300 | |
| } | |
| } | |
| }, | |
| { | |
| "extract_output_json": { | |
| "json_file": "output.json" | |
| } | |
| } | |
| ], | |
| "result": { | |
| "input_structure_file": "molecule.xyz", | |
| "converged": true, | |
| "final_structure": { | |
| "numbers": [ | |
| 6, | |
| 6, | |
| 8, | |
| 7, | |
| 1, | |
| 1, | |
| 1, | |
| 1, | |
| 1 | |
| ], | |
| "positions": [ | |
| [ | |
| -1.056197052819564, | |
| -0.29427917323260705, | |
| -0.10865006030204115 | |
| ], | |
| [ | |
| 0.15120762277362923, | |
| 0.4475440756642257, | |
| 0.423702209993113 | |
| ], | |
| [ | |
| 0.09946629579008916, | |
| 1.3108985551165295, | |
| 1.2673611991673102 | |
| ], | |
| [ | |
| 1.3218771277009658, | |
| 0.06376164005303474, | |
| -0.14325991602950205 | |
| ], | |
| [ | |
| -0.8664475987536145, | |
| -1.3639862268532048, | |
| -0.1418768992517026 | |
| ], | |
| [ | |
| -1.2781731740170454, | |
| 0.054741661454086724, | |
| -1.1152321135384529 | |
| ], | |
| [ | |
| -1.9126973076975242, | |
| -0.09409818431064752, | |
| 0.5276432529424482 | |
| ], | |
| [ | |
| 2.171753061414853, | |
| 0.5195445728223168, | |
| 0.14342031785194848 | |
| ], | |
| [ | |
| 1.3692110256082166, | |
| -0.644126910713731, | |
| -0.8531079808331217 | |
| ] | |
| ], | |
| "cell": [ | |
| [ | |
| 0.0, | |
| 0.0, | |
| 0.0 | |
| ], | |
| [ | |
| 0.0, | |
| 0.0, | |
| 0.0 | |
| ], | |
| [ | |
| 0.0, | |
| 0.0, | |
| 0.0 | |
| ] | |
| ], | |
| "pbc": [ | |
| false, | |
| false, | |
| false | |
| ] | |
| }, | |
| "simulation_input": { | |
| "input_structure_file": "molecule.xyz", | |
| "output_results_file": "output.json", | |
| "driver": "thermo", | |
| "optimizer": "bfgs", | |
| "calculator": { | |
| "calculator_type": "TBLite", | |
| "method": "GFN2-xTB", | |
| "charge": null, | |
| "multiplicity": null, | |
| "accuracy": 1.0, | |
| "electronic_temperature": 300.0, | |
| "max_iterations": 250, | |
| "initial_guess": "sad", | |
| "mixer_damping": 0.4, | |
| "electric_field": null, | |
| "spin_polarization": null, | |
| "cache_api": true, | |
| "verbosity": 0 | |
| }, | |
| "fmax": 0.01, | |
| "steps": 1000, | |
| "temperature": 300.0, | |
| "pressure": 101325.0 | |
| }, | |
| "single_point_energy": -376.0460382004621, | |
| "energy_unit": "eV", | |
| "dipole_value": [ | |
| null, | |
| null, | |
| null | |
| ], | |
| "dipole_unit": " e * angstrom", | |
| "vibrational_frequencies": { | |
| "energies": [ | |
| "1.8374182752127235i", | |
| "0.7827634083130622i", | |
| "0.10481322114325074i", | |
| "0.01592822322360591i", | |
| "0.033909646202633335", | |
| "0.4575280525646818", | |
| "7.960397334373665", | |
| "33.507031377539285", | |
| "50.06796322791693", | |
| "63.016812205745744", | |
| "64.70915396877372", | |
| "74.29366203655434", | |
| "108.15210519403058", | |
| "121.2116510669512", | |
| "124.39232585131407", | |
| "131.93424204094543", | |
| "160.02346532294717", | |
| "170.0584466346726", | |
| "180.01130699457204", | |
| "181.35416218304644", | |
| "182.17233066570594", | |
| "219.95760938838342", | |
| "375.209529506445", | |
| "376.7361457797078", | |
| "380.7567614073637", | |
| "431.0057289929026", | |
| "440.29519369252074" | |
| ], | |
| "energy_unit": "meV", | |
| "frequencies": [ | |
| "14.819777953944058i", | |
| "6.313412715092876i", | |
| "0.845375647415273i", | |
| "0.12846978532820247i", | |
| "0.27349974363439294", | |
| "3.6902126413889267", | |
| "64.20493499604927", | |
| "270.25243604561376", | |
| "403.8253606452575", | |
| "508.2648718873898", | |
| "521.9145288482455", | |
| "599.2188004332496", | |
| "872.3055636537484", | |
| "977.637905574438", | |
| "1003.2917780126608", | |
| "1064.1214349206139", | |
| "1290.676301362131", | |
| "1371.6138847191548", | |
| "1451.8891179255108", | |
| "1462.7199755402194", | |
| "1469.3189494404464", | |
| "1774.0777777116725", | |
| "3026.268971252927", | |
| "3038.581961983365", | |
| "3071.0104142545933", | |
| "3476.2956735113107", | |
| "3551.220259827077" | |
| ], | |
| "frequency_unit": "cm-1" | |
| }, | |
| "ir_data": {}, | |
| "thermochemistry": { | |
| "enthalpy": -373.93910995845215, | |
| "entropy": 0.003089780455416954, | |
| "gibbs_free_energy": -374.86604409507726, | |
| "unit": "eV" | |
| }, | |
| "success": true, | |
| "error": "", | |
| "wall_time": 1.0386459827423096 | |
| }, | |
| "structured_output": { | |
| "smiles": null, | |
| "scalar_answer": { | |
| "value": -376.0460382004621, | |
| "property": "single-point energy", | |
| "unit": "eV" | |
| }, | |
| "dipole": null, | |
| "vibrational_answer": null, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| }, | |
| { | |
| "id": "31", | |
| "category": "reaction_energy", | |
| "query": "Report the Gibbs free energy of reaction for Methane Combustion at 300 K using the mace_mp calculator with the medium-mpa-0 model. Report the energy in eV. The balanced reaction is: Methane + 2 Oxygen -> Carbon dioxide + 2 Water", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Methane" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "C" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "mace_mp", | |
| "model": "medium-mpa-0" | |
| }, | |
| "temperature": 300.0 | |
| } | |
| } | |
| }, | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Oxygen" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "O=O" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "mace_mp", | |
| "model": "medium-mpa-0" | |
| }, | |
| "temperature": 300.0 | |
| } | |
| } | |
| }, | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Carbon dioxide" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "O=C=O" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "mace_mp", | |
| "model": "medium-mpa-0" | |
| }, | |
| "temperature": 300.0 | |
| } | |
| } | |
| }, | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Water" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "O" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "mace_mp", | |
| "model": "medium-mpa-0" | |
| }, | |
| "temperature": 300.0 | |
| } | |
| } | |
| }, | |
| { | |
| "calculator": { | |
| "expression": "(1*(-22.794740964867238) + 2*(-13.693940906998133)) - (1*(-22.459430469602392) + 2*(-9.806576011384493))" | |
| } | |
| } | |
| ], | |
| "result": "-8.110040286492122", | |
| "structured_output": { | |
| "smiles": null, | |
| "scalar_answer": { | |
| "value": -8.110040286492122, | |
| "property": "Gibbs free energy of reaction", | |
| "unit": "eV" | |
| }, | |
| "dipole": null, | |
| "vibrational_answer": null, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| }, | |
| { | |
| "id": "32", | |
| "category": "reaction_energy", | |
| "query": "Report the Gibbs free energy of reaction for Ammonia Synthesis at 400 K using GFN2-xTB. Report the energy in eV. The balanced reaction is: Nitrogen gas + 3 Hydrogen gas -> 2 Ammonia", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Nitrogen gas" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "N#N" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "TBLite", | |
| "method": "GFN2-xTB" | |
| }, | |
| "temperature": 400.0 | |
| } | |
| } | |
| }, | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Hydrogen gas" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "[H][H]" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "TBLite", | |
| "method": "GFN2-xTB" | |
| }, | |
| "temperature": 400.0 | |
| } | |
| } | |
| }, | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Ammonia" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "N" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "TBLite", | |
| "method": "GFN2-xTB" | |
| }, | |
| "temperature": 400.0 | |
| } | |
| } | |
| }, | |
| { | |
| "calculator": { | |
| "expression": "(2*(-120.23055652416785)) - (1*(-157.40205733763415) + 3*(-26.96535305958073))" | |
| } | |
| } | |
| ], | |
| "result": "-2.1629965319593794", | |
| "structured_output": { | |
| "smiles": null, | |
| "scalar_answer": { | |
| "value": -2.1629965319593794, | |
| "property": "Gibbs free energy of reaction", | |
| "unit": "eV" | |
| }, | |
| "dipole": null, | |
| "vibrational_answer": null, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| }, | |
| { | |
| "id": "33", | |
| "category": "reaction_energy", | |
| "query": "Report the Gibbs free energy of reaction for Water Gas Shift Reaction at 500 K using the mace_mp calculator with the medium-mpa-0 model. Report the energy in eV. The balanced reaction is: Carbon monoxide + Water -> Carbon dioxide + Hydrogen gas", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Carbon monoxide" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "[C-]#[O+]" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "mace_mp", | |
| "model": "medium-mpa-0" | |
| }, | |
| "temperature": 500.0 | |
| } | |
| } | |
| }, | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Water" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "O" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "mace_mp", | |
| "model": "medium-mpa-0" | |
| }, | |
| "temperature": 500.0 | |
| } | |
| } | |
| }, | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Carbon dioxide" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "O=C=O" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "mace_mp", | |
| "model": "medium-mpa-0" | |
| }, | |
| "temperature": 500.0 | |
| } | |
| } | |
| }, | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Hydrogen gas" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "[H][H]" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "mace_mp", | |
| "model": "medium-mpa-0" | |
| }, | |
| "temperature": 500.0 | |
| } | |
| } | |
| }, | |
| { | |
| "calculator": { | |
| "expression": "(1*(-23.2591982904147) + 1*(-6.8498115746834465)) - (1*(-15.11017325836859) + 1*(-14.10531608852551))" | |
| } | |
| } | |
| ], | |
| "result": "-0.8935205182040455", | |
| "structured_output": { | |
| "smiles": null, | |
| "scalar_answer": { | |
| "value": -0.8935205182040455, | |
| "property": "Gibbs free energy of reaction", | |
| "unit": "eV" | |
| }, | |
| "dipole": null, | |
| "vibrational_answer": null, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| }, | |
| { | |
| "id": "34", | |
| "category": "reaction_energy", | |
| "query": "Report the Gibbs free energy of reaction for Ethene Hydrogenation at 300 K using GFN2-xTB. Report the energy in eV. The balanced reaction is: Ethene + Hydrogen gas -> Ethane", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Ethene" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "C=C" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "TBLite", | |
| "method": "GFN2-xTB" | |
| }, | |
| "temperature": 300.0 | |
| } | |
| } | |
| }, | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Hydrogen gas" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "[H][H]" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "TBLite", | |
| "method": "GFN2-xTB" | |
| }, | |
| "temperature": 300.0 | |
| } | |
| } | |
| }, | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Ethane" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "CC" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "TBLite", | |
| "method": "GFN2-xTB" | |
| }, | |
| "temperature": 300.0 | |
| } | |
| } | |
| }, | |
| { | |
| "calculator": { | |
| "expression": "(1*(-198.20004456643923)) - (1*(-169.86383043609288) + 1*(-26.82484537010822))" | |
| } | |
| } | |
| ], | |
| "result": "-1.5113687602381276", | |
| "structured_output": { | |
| "smiles": null, | |
| "scalar_answer": { | |
| "value": -1.5113687602381276, | |
| "property": "Gibbs free energy of reaction", | |
| "unit": "eV" | |
| }, | |
| "dipole": null, | |
| "vibrational_answer": null, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| }, | |
| { | |
| "id": "35", | |
| "category": "reaction_energy", | |
| "query": "Report the Gibbs free energy of reaction for Ethanol Combustion at 400 K using the mace_mp calculator with the medium-mpa-0 model. Report the energy in eV. The balanced reaction is: Ethanol + 3 Oxygen -> 2 Carbon dioxide + 3 Water", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Ethanol" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "CCO" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "mace_mp", | |
| "model": "medium-mpa-0" | |
| }, | |
| "temperature": 400.0 | |
| } | |
| } | |
| }, | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Oxygen" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "O=O" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "mace_mp", | |
| "model": "medium-mpa-0" | |
| }, | |
| "temperature": 400.0 | |
| } | |
| } | |
| }, | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Carbon dioxide" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "O=C=O" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "mace_mp", | |
| "model": "medium-mpa-0" | |
| }, | |
| "temperature": 400.0 | |
| } | |
| } | |
| }, | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Water" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "O" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "mace_mp", | |
| "model": "medium-mpa-0" | |
| }, | |
| "temperature": 400.0 | |
| } | |
| } | |
| }, | |
| { | |
| "calculator": { | |
| "expression": "(2*(-23.021725044406743) + 3*(-13.895177604585536)) - (1*(-45.20633988290186) + 3*(-10.014758620390138))" | |
| } | |
| } | |
| ], | |
| "result": "-12.478367158497832", | |
| "structured_output": { | |
| "smiles": null, | |
| "scalar_answer": { | |
| "value": -12.478367158497832, | |
| "property": "Gibbs free energy of reaction", | |
| "unit": "eV" | |
| }, | |
| "dipole": null, | |
| "vibrational_answer": null, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| }, | |
| { | |
| "id": "36", | |
| "category": "reaction_energy", | |
| "query": "Report the Gibbs free energy of reaction for Hydration of Alkene at 500 K using GFN2-xTB. Report the energy in eV. The balanced reaction is: Ethene + Water -> Ethanol", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Ethene" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "C=C" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "TBLite", | |
| "method": "GFN2-xTB" | |
| }, | |
| "temperature": 500.0 | |
| } | |
| } | |
| }, | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Water" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "O" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "TBLite", | |
| "method": "GFN2-xTB" | |
| }, | |
| "temperature": 500.0 | |
| } | |
| } | |
| }, | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Ethanol" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "CCO" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "TBLite", | |
| "method": "GFN2-xTB" | |
| }, | |
| "temperature": 500.0 | |
| } | |
| } | |
| }, | |
| { | |
| "calculator": { | |
| "expression": "(1*(-309.2281660435373)) - (1*(-170.34623039985362) + 1*(-138.32288268386057))" | |
| } | |
| } | |
| ], | |
| "result": "-0.5590529598231342", | |
| "structured_output": { | |
| "smiles": null, | |
| "scalar_answer": { | |
| "value": -0.5590529598231342, | |
| "property": "Gibbs free energy of reaction", | |
| "unit": "eV" | |
| }, | |
| "dipole": null, | |
| "vibrational_answer": null, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| }, | |
| { | |
| "id": "37", | |
| "category": "reaction_energy", | |
| "query": "Report the Gibbs free energy of reaction for Hydrogen Peroxide Decomposition at 300 K using the mace_mp calculator with the medium-mpa-0 model. Report the energy in eV. The balanced reaction is: 2 Hydrogen peroxide -> 2 Water + Oxygen", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Hydrogen peroxide" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "OO" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "mace_mp", | |
| "model": "medium-mpa-0" | |
| }, | |
| "temperature": 300.0 | |
| } | |
| } | |
| }, | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Water" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "O" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "mace_mp", | |
| "model": "medium-mpa-0" | |
| }, | |
| "temperature": 300.0 | |
| } | |
| } | |
| }, | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Oxygen" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "O=O" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "mace_mp", | |
| "model": "medium-mpa-0" | |
| }, | |
| "temperature": 300.0 | |
| } | |
| } | |
| }, | |
| { | |
| "calculator": { | |
| "expression": "(2*(-13.693940906998133) + 1*(-9.806576011384493)) - (2*(-17.63331235114692))" | |
| } | |
| } | |
| ], | |
| "result": "-1.92783312308692", | |
| "structured_output": { | |
| "smiles": null, | |
| "scalar_answer": { | |
| "value": -1.92783312308692, | |
| "property": "Gibbs free energy of reaction", | |
| "unit": "eV" | |
| }, | |
| "dipole": null, | |
| "vibrational_answer": null, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| }, | |
| { | |
| "id": "38", | |
| "category": "reaction_energy", | |
| "query": "Report the Gibbs free energy of reaction for Carbonic Acid Formation at 400 K using GFN2-xTB. Report the energy in eV. The balanced reaction is: Carbon dioxide + Water -> Carbonic acid", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Carbon dioxide" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "O=C=O" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "TBLite", | |
| "method": "GFN2-xTB" | |
| }, | |
| "temperature": 400.0 | |
| } | |
| } | |
| }, | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Water" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "O" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "TBLite", | |
| "method": "GFN2-xTB" | |
| }, | |
| "temperature": 400.0 | |
| } | |
| } | |
| }, | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Carbonic acid" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "OC(=O)O" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "TBLite", | |
| "method": "GFN2-xTB" | |
| }, | |
| "temperature": 400.0 | |
| } | |
| } | |
| }, | |
| { | |
| "calculator": { | |
| "expression": "(1*(-418.4893834047748)) - (1*(-280.9793530752565) + 1*(-138.11305167531472))" | |
| } | |
| } | |
| ], | |
| "result": "0.6030213457963782", | |
| "structured_output": { | |
| "smiles": null, | |
| "scalar_answer": { | |
| "value": 0.6030213457963782, | |
| "property": "Gibbs free energy of reaction", | |
| "unit": "eV" | |
| }, | |
| "dipole": null, | |
| "vibrational_answer": null, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| }, | |
| { | |
| "id": "39", | |
| "category": "reaction_energy", | |
| "query": "Report the Gibbs free energy of reaction for Propane Combustion at 500 K using the mace_mp calculator with the medium-mpa-0 model. Report the energy in eV. The balanced reaction is: Propane + 5 Oxygen -> 3 Carbon dioxide + 4 Water", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Propane" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "CCC" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "mace_mp", | |
| "model": "medium-mpa-0" | |
| }, | |
| "temperature": 500.0 | |
| } | |
| } | |
| }, | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Oxygen" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "O=O" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "mace_mp", | |
| "model": "medium-mpa-0" | |
| }, | |
| "temperature": 500.0 | |
| } | |
| } | |
| }, | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Carbon dioxide" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "O=C=O" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "mace_mp", | |
| "model": "medium-mpa-0" | |
| }, | |
| "temperature": 500.0 | |
| } | |
| } | |
| }, | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Water" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "O" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "mace_mp", | |
| "model": "medium-mpa-0" | |
| }, | |
| "temperature": 500.0 | |
| } | |
| } | |
| }, | |
| { | |
| "calculator": { | |
| "expression": "(3*(-23.2591982904147) + 4*(-14.10531608852551)) - (1*(-54.76195168042118) + 5*(-10.230824769847466))" | |
| } | |
| } | |
| ], | |
| "result": "-20.28278369568764", | |
| "structured_output": { | |
| "smiles": null, | |
| "scalar_answer": { | |
| "value": -20.28278369568764, | |
| "property": "Gibbs free energy of reaction", | |
| "unit": "eV" | |
| }, | |
| "dipole": null, | |
| "vibrational_answer": null, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| }, | |
| { | |
| "id": "40", | |
| "category": "reaction_energy", | |
| "query": "Report the Gibbs free energy of reaction for Formic Acid Decomposition at 300 K using GFN2-xTB. Report the energy in eV. The balanced reaction is: Formic acid -> Carbon dioxide + Hydrogen gas", | |
| "answer": { | |
| "tool_calls": [ | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Formic acid" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "O=CO" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "TBLite", | |
| "method": "GFN2-xTB" | |
| }, | |
| "temperature": 300.0 | |
| } | |
| } | |
| }, | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Carbon dioxide" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "O=C=O" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "TBLite", | |
| "method": "GFN2-xTB" | |
| }, | |
| "temperature": 300.0 | |
| } | |
| } | |
| }, | |
| { | |
| "molecule_name_to_smiles": { | |
| "name": "Hydrogen gas" | |
| } | |
| }, | |
| { | |
| "smiles_to_coordinate_file": { | |
| "smiles": "[H][H]" | |
| } | |
| }, | |
| { | |
| "run_ase": { | |
| "params": { | |
| "input_structure_file": "molecule.xyz", | |
| "driver": "thermo", | |
| "calculator": { | |
| "calculator_type": "TBLite", | |
| "method": "GFN2-xTB" | |
| }, | |
| "temperature": 300.0 | |
| } | |
| } | |
| }, | |
| { | |
| "calculator": { | |
| "expression": "(1*(-280.75091473772557) + 1*(-26.82484537010822)) - (1*(-306.8161777456497))" | |
| } | |
| } | |
| ], | |
| "result": "-0.7595823621840623", | |
| "structured_output": { | |
| "smiles": null, | |
| "scalar_answer": { | |
| "value": -0.7595823621840623, | |
| "property": "Gibbs free energy of reaction", | |
| "unit": "eV" | |
| }, | |
| "dipole": null, | |
| "vibrational_answer": null, | |
| "ir_spectrum": null, | |
| "atoms_data": null | |
| } | |
| } | |
| } | |
| ] |