Brain AI Aimnet2 Predict Energy
brain_ai_aimnet2_predict_energy
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Predict molecular energy and forces using AIMNet2 neural network potential. Accepts SMILES, molecule shortcut, or XYZ coordinates.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
_molecule |
string | no | Molecule shortcut (water, benzene, ...) or SMILES:CCO. Alternative to smiles. |
smiles |
string | no | SMILES string of the molecule to predict energy for |
charge |
integer | no | Molecular charge (default: 0) |
model |
string | no | AIMNet2 model variant to use (default: aimnet2) |
Examples
Predict energy of ethanol
Use AIMNet2 to get the energy of ethanol.
Prompt: “Predict the energy of ethanol using AIMNet2”
Technical documentation for the AIMNet2 energy prediction method
Get documentation for AIMNet2 energy prediction.
Prompt: “Technical documentation for the AIMNet2 energy prediction method”
Working examples for the AIMNet2 energy prediction method
Get examples for AIMNet2 energy prediction.
Prompt: “Working examples for the AIMNet2 energy prediction method”
Usage guide for the AIMNet2 energy prediction method
Get usage_guide for AIMNet2 energy prediction.
Prompt: “Usage guide for the AIMNet2 energy prediction method”
aimnet2energyforceshartreehelpmolecularneural networkpotentialpredictpredict energyusage_guide