id string | category string | query string | answer dict |
|---|---|---|---|
1 | smiles_lookup | Provide the SMILES string corresponding to this molecule: sulfur dioxide | {
"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": n... |
2 | smiles_lookup | Provide the SMILES string corresponding to this molecule: Nitrogen Dioxide | {
"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_... |
3 | smiles_lookup | Provide the SMILES string corresponding to this molecule: water | {
"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": nu... |
4 | smiles_lookup | Provide the SMILES string corresponding to this molecule: carbon dioxide | {
"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... |
5 | optimization_from_name | Run geometry optimization for sulfur dioxide and report its energy using the mace_mp calculator with the medium-mpa-0 model. | {
"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",
... |
6 | vibrations_from_name | Report the vibrational frequencies of water using the mace_mp calculator with the medium-mpa-0 model. | {
"tool_calls": [
{
"molecule_name_to_smiles": {
"name": "water"
}
},
{
"smiles_to_coordinate_file": {
"smiles": "O"
}
},
{
"run_ase": {
"params": {
"input_structure_file": "molecule.xyz",
"driver": "vib",
"calcula... |
7 | thermochemistry_from_name | Report the thermochemical properties (Gibbs free energy) of carbon dioxide at 800 K using GFN2-xTB. | {
"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",
... |
8 | dipole_from_name | Report the dipole moment of carbon monoxide using GFN2-xTB. | {
"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... |
9 | energy_from_name | Report the single-point energy of nitrogen using the mace_mp calculator with the medium-mpa-0 model. | {
"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",
... |
10 | optimization_from_name | Run geometry optimization for ethene and report its energy using GFN2-xTB. | {
"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",
"calc... |
11 | vibrations_from_name | Report the vibrational frequencies of ethanol using GFN2-xTB. | {
"tool_calls": [
{
"molecule_name_to_smiles": {
"name": "ethanol"
}
},
{
"smiles_to_coordinate_file": {
"smiles": "CCO"
}
},
{
"run_ase": {
"params": {
"input_structure_file": "molecule.xyz",
"driver": "vib",
"cal... |
12 | thermochemistry_from_name | Report the thermochemical properties (Gibbs free energy) of methane at 500 K using the mace_mp calculator with the medium-mpa-0 model. | {
"tool_calls": [
{
"molecule_name_to_smiles": {
"name": "methane"
}
},
{
"smiles_to_coordinate_file": {
"smiles": "C"
}
},
{
"run_ase": {
"params": {
"input_structure_file": "molecule.xyz",
"driver": "thermo",
"ca... |
13 | dipole_from_name | Report the dipole moment of ammonia using GFN2-xTB. | {
"tool_calls": [
{
"molecule_name_to_smiles": {
"name": "ammonia"
}
},
{
"smiles_to_coordinate_file": {
"smiles": "N"
}
},
{
"run_ase": {
"params": {
"input_structure_file": "molecule.xyz",
"driver": "dipole",
"ca... |
14 | energy_from_name | Report the single-point energy of methane using GFN2-xTB. | {
"tool_calls": [
{
"molecule_name_to_smiles": {
"name": "methane"
}
},
{
"smiles_to_coordinate_file": {
"smiles": "C"
}
},
{
"run_ase": {
"params": {
"input_structure_file": "molecule.xyz",
"driver": "energy",
"ca... |
15 | energy_from_name | Report the single-point energy of nitrogen using the mace_mp calculator with the medium-mpa-0 model. | {
"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",
... |
16 | optimization_from_name | Run geometry optimization for propane and report its energy using GFN2-xTB. | {
"tool_calls": [
{
"molecule_name_to_smiles": {
"name": "propane"
}
},
{
"smiles_to_coordinate_file": {
"smiles": "CCC"
}
},
{
"run_ase": {
"params": {
"input_structure_file": "molecule.xyz",
"driver": "opt",
"cal... |
17 | thermochemistry_from_name | Report the thermochemical properties (Gibbs free energy) of ammonia at 500 K using the mace_mp calculator with the medium-mpa-0 model. | {
"tool_calls": [
{
"molecule_name_to_smiles": {
"name": "ammonia"
}
},
{
"smiles_to_coordinate_file": {
"smiles": "N"
}
},
{
"run_ase": {
"params": {
"input_structure_file": "molecule.xyz",
"driver": "thermo",
"ca... |
18 | energy_from_name | Report the single-point energy of ethane using GFN2-xTB. | {
"tool_calls": [
{
"molecule_name_to_smiles": {
"name": "ethane"
}
},
{
"smiles_to_coordinate_file": {
"smiles": "CC"
}
},
{
"run_ase": {
"params": {
"input_structure_file": "molecule.xyz",
"driver": "energy",
"ca... |
19 | optimization_from_name | Run geometry optimization for ethanol and report its energy using the mace_mp calculator with the medium-mpa-0 model. | {
"tool_calls": [
{
"molecule_name_to_smiles": {
"name": "ethanol"
}
},
{
"smiles_to_coordinate_file": {
"smiles": "CCO"
}
},
{
"run_ase": {
"params": {
"input_structure_file": "molecule.xyz",
"driver": "opt",
"cal... |
20 | thermochemistry_from_name | Report the thermochemical properties (Gibbs free energy) of propane at 300 K using GFN2-xTB. | {
"tool_calls": [
{
"molecule_name_to_smiles": {
"name": "propane"
}
},
{
"smiles_to_coordinate_file": {
"smiles": "CCC"
}
},
{
"run_ase": {
"params": {
"input_structure_file": "molecule.xyz",
"driver": "thermo",
"... |
21 | optimization_from_smiles | 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. | {
"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": "medi... |
22 | vibrations_from_smiles | Report the vibrational frequencies using the mace_mp calculator with the medium-mpa-0 model for the molecule with SMILES: O. | {
"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-m... |
23 | thermochemistry_from_smiles | Report the thermochemical properties (Gibbs free energy) at 800 K using GFN2-xTB for the molecule with SMILES: O=C=O. | {
"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": "G... |
24 | dipole_from_smiles | Report the dipole moment using GFN2-xTB for the molecule with SMILES: [C-]#[O+]. | {
"tool_calls": [
{
"smiles_to_coordinate_file": {
"smiles": "[C-]#[O+]"
}
},
{
"run_ase": {
"params": {
"input_structure_file": "molecule.xyz",
"driver": "dipole",
"calculator": {
"calculator_type": "TBLite",
"method"... |
25 | energy_from_smiles | Report the single-point energy using the mace_mp calculator with the medium-mpa-0 model for the molecule with SMILES: N#N. | {
"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": "med... |
26 | energy_from_smiles | Report the single-point energy using GFN2-xTB for the molecule with SMILES: CC. | {
"tool_calls": [
{
"smiles_to_coordinate_file": {
"smiles": "CC"
}
},
{
"run_ase": {
"params": {
"input_structure_file": "molecule.xyz",
"driver": "energy",
"calculator": {
"calculator_type": "TBLite",
"method": "GFN2... |
27 | dipole_from_smiles | Report the dipole moment using GFN2-xTB for the molecule with SMILES: O=CO. | {
"tool_calls": [
{
"smiles_to_coordinate_file": {
"smiles": "O=CO"
}
},
{
"run_ase": {
"params": {
"input_structure_file": "molecule.xyz",
"driver": "dipole",
"calculator": {
"calculator_type": "TBLite",
"method": "GF... |
28 | optimization_from_smiles | Run geometry optimization using GFN2-xTB for the molecule with SMILES: [C-]#[O+] and report its energy. | {
"tool_calls": [
{
"smiles_to_coordinate_file": {
"smiles": "[C-]#[O+]"
}
},
{
"run_ase": {
"params": {
"input_structure_file": "molecule.xyz",
"driver": "opt",
"calculator": {
"calculator_type": "TBLite",
"method": "... |
29 | vibrations_from_smiles | Report the vibrational frequencies using the mace_mp calculator with the medium-mpa-0 model for the molecule with SMILES: OO. | {
"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-... |
30 | thermochemistry_from_smiles | Report the thermochemical properties (Gibbs free energy) at 300 K using GFN2-xTB for the molecule with SMILES: CC(=O)N. | {
"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": ... |
31 | reaction_energy | 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 | {
"tool_calls": [
{
"molecule_name_to_smiles": {
"name": "Methane"
}
},
{
"smiles_to_coordinate_file": {
"smiles": "C"
}
},
{
"run_ase": {
"params": {
"input_structure_file": "molecule.xyz",
"driver": "thermo",
"ca... |
32 | reaction_energy | 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 | {
"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",
... |
33 | reaction_energy | 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 | {
"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... |
34 | reaction_energy | 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 | {
"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",
"c... |
35 | reaction_energy | 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 | {
"tool_calls": [
{
"molecule_name_to_smiles": {
"name": "Ethanol"
}
},
{
"smiles_to_coordinate_file": {
"smiles": "CCO"
}
},
{
"run_ase": {
"params": {
"input_structure_file": "molecule.xyz",
"driver": "thermo",
"... |
36 | reaction_energy | 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 | {
"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",
"c... |
37 | reaction_energy | 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 | {
"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",
... |
38 | reaction_energy | 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 | {
"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",
... |
39 | reaction_energy | 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 | {
"tool_calls": [
{
"molecule_name_to_smiles": {
"name": "Propane"
}
},
{
"smiles_to_coordinate_file": {
"smiles": "CCC"
}
},
{
"run_ase": {
"params": {
"input_structure_file": "molecule.xyz",
"driver": "thermo",
"... |
40 | reaction_energy | 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 | {
"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",
... |
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