Brain AI Aimnet2 Optimize
brain_ai_aimnet2_optimize
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Optimize molecular geometry using AIMNet2 neural network potential. Performs energy minimization to find the lowest-energy conformation.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
smiles |
string | yes | SMILES string of the molecule to optimize |
charge |
integer | no | Molecular charge (default: 0) |
max_steps |
integer | no | Maximum optimization steps (default: 500) |
convergence |
string | no | Convergence criteria: 'tight', 'normal', or 'loose' |
Examples
Optimize ethanol geometry
Geometry optimization with neural network potential.
Prompt: “Optimize the geometry of ethanol using AIMNet2”
Technical documentation for the AIMNet2 geometry optimization method
Get documentation for AIMNet2 geometry optimization.
Prompt: “Technical documentation for the AIMNet2 geometry optimization method”
Working examples for the AIMNet2 geometry optimization method
Get examples for AIMNet2 geometry optimization.
Prompt: “Working examples for the AIMNet2 geometry optimization method”
Usage guide for the AIMNet2 geometry optimization method
Get usage_guide for AIMNet2 geometry optimization.
Prompt: “Usage guide for the AIMNet2 geometry optimization method”
aimnet2conformationgeometryhelpminimizationrelaxationstructureusage_guide