12 lines
831 B
Plaintext
12 lines
831 B
Plaintext
The APIP package is based on the paper:
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David Immel, Ralf Drautz, Godehard Sutmann; Adaptive-precision potentials for large-scale atomistic simulations. J. Chem. Phys. 14 March 2025; 162 (11): 114119. https://doi.org/10.1063/5.0245877
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The pair_style pace/apip requires the installation of lib/pace of the ML-PACE package.
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The installation of lib/pace is described in src/ML-PACE/README .
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Examples of how to use an adaptive-precision potential are provided in examples/PACKAGES/apip .
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in.vacancy contains a small example that can be used to visualize the transition region and get a visual impression of the selected parameters.
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in.surface.balance in a more realistic example, in which a surface is simulated and the benefit of fix apip_atom_weight and fix balance for adaptive-precision interatomic potentials is demonstrated.
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