ML MB MIN: Difference between revisions
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{{TAGDEF|ML_MB_MIN|[integer]|3}} | {{TAGDEF|ML_MB_MIN|[integer]|3}} | ||
Description: {{TAG|ML_MB_MIN}} sets the minimum number of local reference configurations required for generation of a machine-learned force field. Available as of {{VASP}} 6.4.3. | Description: {{TAG|ML_MB_MIN}} sets the minimum number of local reference configurations required for generation of a machine-learned force field. {{NB|mind|Available as of {{VASP}} 6.4.3. Previous versions do not support this tag but act as if its default was {{TAGO|ML_MB_MIN|2}}.}} | ||
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Machine-learned force fields based on the kernel method require a reasonable amount of reference atomic environments in order to provide meaningful predictions. Typically, the on-the-fly algorithm in {{VASP}} collects these local reference configurations (also called kernel basis functions) during an MD simulation ({{TAGO|ML_MODE|train}}). However, at the start of the trajectory usually only very few local reference configurations are available. How many depends on the system size and symmetry. | |||
== Related tags and articles== | == Related tags and articles== | ||
Revision as of 17:04, 15 February 2024
ML_MB_MIN = [integer]
Default: ML_MB_MIN = 3
Description: ML_MB_MIN sets the minimum number of local reference configurations required for generation of a machine-learned force field.
Mind: Available as of VASP 6.4.3. Previous versions do not support this tag but act as if its default was ML_MB_MIN = 2.
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Machine-learned force fields based on the kernel method require a reasonable amount of reference atomic environments in order to provide meaningful predictions. Typically, the on-the-fly algorithm in VASP collects these local reference configurations (also called kernel basis functions) during an MD simulation (ML_MODE = train). However, at the start of the trajectory usually only very few local reference configurations are available. How many depends on the system size and symmetry.
Related tags and articles
ML_LMLFF, ML_MODE, ML_MB, ML_MCONF_NEW, ML_MCONF, ML_LBASIS_DISCARD