new empirical correction interface, added exponential correction #343
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| @@ -56,7 +56,7 @@ model: | |||
| nn: [512, 512] | |||
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| calc_stress: true | |||
| use_zbl: false | |||
| # use_zbl: false | |||
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This can be removed if im seeing this correctly
apax/nn/builder.py
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| # repulsion = ZBLRepulsion( | ||
| # apply_mask=apply_mask, | ||
| # r_max=self.config["basis"]["r_max"], | ||
| # ) |
Tetracarbonylnickel
approved these changes
Sep 17, 2024
|
credit goes to @Chronum94 for suggesting the new functional form |
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closes #168