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fix: update stability score
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lambench/metrics/visualization.py

Lines changed: 3 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -10,6 +10,7 @@
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exp_average,
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)
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from lambench.workflow.entrypoint import gather_models
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import numpy as np
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def aggregate_domain_results_for_one_model(model: BaseLargeAtomModel):
@@ -61,7 +62,7 @@ def fetch_stability_results(model: BaseLargeAtomModel) -> float:
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"""
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Fetch stability metrics for a model based on NVE MD simulations.
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The stability is measured as the energy drift slope divided by the success rate.
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The stability is measured as the energy drift slope minus the logarithm of the success rate divided by 1000.
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A lower value indicates better stability.
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"""
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task_results = CalculatorRecord.query(
@@ -78,7 +79,7 @@ def fetch_stability_results(model: BaseLargeAtomModel) -> float:
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slope = metrics["slope"]
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success_rate = metrics["success_rate"]
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return slope / success_rate
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return slope - np.log(success_rate) / 1000 # to penalize failed simulations
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def aggregate_domain_results():

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