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Yury Lysogorskiy
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upd active_learning.md
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docs/pacemaker/active_learning.md

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