Auto3D.ASE.thermo.calc_thermo

Auto3D.ASE.thermo.calc_thermo(path: str, model_name: str, mol_info_func=None, gpu_idx=0, opt_tol=0.0002, opt_steps=2000)

ASE interface for calculating thermo properties using ANI2x, ANI2xt or AIMNET.

Parameters:

• path – Input sdf file.

• model_name – ANI2x, ANI2xt, AIMNET or a path to a userNNP model.

• mol_info_func – A function that returns the name and temperature (idx, T) from a rdkit mol object. If not provided, the thermodynamic properties will be calculated at 298 K.

• gpu_idx – GPU cuda index. Defaults to 0.

• opt_tol – Convergence threshold for geometry optimization. Defaults to 0.0002.

• opt_steps – Maximum geometry optimization steps. Defaults to 2000.