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lines changed Original file line number Diff line number Diff line change 1010 exp_average ,
1111)
1212from lambench .workflow .entrypoint import gather_models
13+ import numpy as np
1314
1415
1516def aggregate_domain_results_for_one_model (model : BaseLargeAtomModel ):
@@ -61,7 +62,7 @@ def fetch_stability_results(model: BaseLargeAtomModel) -> float:
6162 """
6263 Fetch stability metrics for a model based on NVE MD simulations.
6364
64- The stability is measured as the energy drift slope divided by the success rate.
65+ The stability is measured as the energy drift slope minus the logarithm of the success rate divided by 1000 .
6566 A lower value indicates better stability.
6667 """
6768 task_results = CalculatorRecord .query (
@@ -78,7 +79,7 @@ def fetch_stability_results(model: BaseLargeAtomModel) -> float:
7879 slope = metrics ["slope" ]
7980 success_rate = metrics ["success_rate" ]
8081
81- return slope / success_rate
82+ return slope - np . log ( success_rate ) / 1000 # to penalize failed simulations
8283
8384
8485def aggregate_domain_results ():
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