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Expand file tree Collapse file tree Original file line number Diff line number Diff line change @@ -80,9 +80,13 @@ With this setup you can run LAMMPS simulations and make use of per-atom extrapol
8080(i.e. in regular dump and visualization) or per-structure ` c_max_pace_gamma ` maximum extrapolation grade in thermo_style.
8181
8282Two main scenarios:
83+
83841 . Exploring new structures (and dump extrapolative structures with ` dump pace_dump ` ).
8485In that case extrapolative structures will be stored into ` extrapolative_structures.dump ` file, that could be loaded
8586(i.e. with ASE) and DFT calculations could be performed with the tools of your choice.
87+ New DFT data can be added to training set and potential can be re-fitted (or up-fitted).
88+ This scenario is called * active learning.*
89+
86902 . Performing normal simulations, observing extrapolation grade (printing ` c_max_pace_gamma ` variable)
8791and stopping at extreme_extrapolation (with ` fix halt ` )
8892
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