Geoptschnet¶
-
class
mybigdft.ml_workflows.
Geoptschnet
(posinp, forcemax=0.01, step_size=0.003, max_iter=300, write_to_disk=False, out_name='')[source]¶ Bases:
object
This class allows to relax the input geometry of a given system in order to find the structure that minimizes the forces. The final result obtained depends on the trained SchnetPack model used.
- Parameters
posinp (mybigdft.Posinp) – Starting configuration to relax
forcemax (float) – Stopping criterion on the forces (in eV/Angstrom)
step_size (float) – Step size for each relaxation step
max_iter (int) – Maximum number of iterations
write_to_disk (bool) – If True, the final positions will be written on disk.
out_name (str) – Name of the output file. Default is “final_posinp”
-
property
final_posinp
¶ - Returns
Final posinp of the geometry optimization or None if the the optimization has not been completed
- Return type
Posinp or None
-
property
forcemax
¶ - Returns
Stopping criterion on the forces (in eV/Angstrom)
- Return type
float
-
property
step_size
¶ - Returns
Step size for each relaxation step
- Return type
float
-
property
max_iter
¶ - Returns
Maximum number of iterations
- Return type
int
-
property
write_to_disk
¶ - Returns
If True, the obtained structure will be written on disk.
- Return type
bool
-
property
out_name
¶ - Returns
Name of the output position file, None if write_to_disk is False.
- Return type
str or None