ML_MCONF_NEW

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ML_MCONF_NEW = [integer]
Default: ML_MCONF_NEW = 5 

Description: This tag sets the number of configurations that are stored temporarily as candidates for the training data in the machine learning force field method.


Warning: This value is close to optimal for on-the-fly learning, and should usually not be changed.

The use of this tag in combination with the learning algorithms is described here: here. If force fields are reparameterized (ML_MODE = select), calculations are usually more efficient if this parameter is increased to values around 10-16 and setting ML_CDOUB = 4. This is particularly relevant if the ML_AB file is large.

Related tags and articles

Examples that use this tag


ML_LMLFF, ML_MCONF, ML_CTIFOR, ML_CDOUB