Uffmin

Cleans up structures by geometry minimization with a universal force field.

Backend implementation

Options

Column containing structure

Select column in the data input table containing the structures

Include Input

Whether all columns in the input should be included in the output

Include Log in Output

Whether the log file for each row is included in the output

Maximum iterations in minimization

Method

Method to use. Valid choices are: "conjugate-gradient", "Newton-Raphson", and "quasi-Newton method"

Views

Std output/error of Uffmin

Std output/error of Uffmin

Workflows

• No workflows found

Links

• No links available

Developers