Brain AI Aimnet2 Predict Xyz
brain_ai_aimnet2_predict_xyz
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Predict energy and forces from XYZ coordinates using AIMNet2. Accepts XYZ string or molecule shortcut.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
_molecule |
string | no | Molecule shortcut (water, benzene, ...) or SMILES:CCO. Alternative to xyz. |
xyz |
string | no | XYZ-formatted string with atomic coordinates (element x y z per line) |
charge |
integer | no | Molecular charge (default: 0) |
multiplicity |
integer | no | Spin multiplicity (default: 1) |
Examples
Predict from XYZ
Direct coordinate-based prediction.
Prompt: “Predict energy from XYZ coordinates using AIMNet2”
Technical documentation for the AIMNet2 XYZ coordinate prediction method
Get documentation for AIMNet2 XYZ coordinate prediction.
Prompt: “Technical documentation for the AIMNet2 XYZ coordinate prediction method”
Working examples for the AIMNet2 XYZ coordinate prediction method
Get examples for AIMNet2 XYZ coordinate prediction.
Prompt: “Working examples for the AIMNet2 XYZ coordinate prediction method”
Usage guide for the AIMNet2 XYZ coordinate prediction method
Get usage_guide for AIMNet2 XYZ coordinate prediction.
Prompt: “Usage guide for the AIMNet2 XYZ coordinate prediction method”
aimnet2coordinatesenergyforcesgeometryhelppredictpredict xyzusage_guidexyz