Provenance records predict which multi-scale conclusions a foundation-potential release can change in SiGeC semiconductors
- 1Materials Science and Engineering, University of Utah, 122 S. Central Campus Drive, Rm 304, Salt Lake City, UT, United States of America, 84112-0063
Abstract
Multi-scale simulations of semiconductor alloys rest on foundation interatomic potentials (machine-learned force models trained on large density-functional databases), re-released as training data grow. A release changes defect energies and phonon stiffness and, through them, the recipes and design verdicts downstream; recomputing everything is costly, and recomputing nothing leaves conclusions that may no longer hold. Workflow records list every result downstream of a calculation, not which could change a decision. We tested whether the conclusions a release can change are predictable from a campaign’s provenance record (a record of which calculation fed which result) before any rerun and settled by recomputing only the predicted units. The chain served a SiGeC design question (germanium content, carbon content and SiC particle size for low lattice thermal conductivity), with MACE-MP-0 replaced by MACE-MPA-0 and all predictions and decision rules fixed in advance. From the record, 49 of 128 record entries were reached, 24 conclusions were classified by their margin to a decision threshold, and four recompute units were named. Recomputing those units (70 relaxations, 91 molecular-dynamics runs) settled 20 conclusions: none changed outside the predicted set (exact 95% upper bound on the miss rate 0.24), eight of nine flagged as at risk held, and one, Ge attraction to the first shell around a SiC particle, reversed by less than a millielectronvolt past its threshold, while the conclusion it served (no germanium-depleted zone forms) held. Magnitudes moved more than assumed: the energy carbon gains by precipitating as SiC grew by 0.65–0.75 eV against an assumed 0.3 eV; the recipe and the germanium saving held. Recomputation cost 3.5 CPU-task-hours and 354 GPU-hours, 2.2 times the GPU estimate scaled from the recorded runs. Decisions whose margins exceed a measured release shift can be carried across a release with a recorded check; magnitudes need recomputation, and explicit records of each result’s inputs and code would make the prediction a lookup.
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BibTeX
@misc{ackolf2026provenance,
title = {{Provenance records predict which multi-scale conclusions a foundation-potential release can change in SiGeC semiconductors}},
author = {Kinston Ackölf and Taylor D. Sparks},
howpublished = {ChemRxiv},
year = {2026},
month = oct,
doi = {10.26434/chemrxiv.15010670/v1},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010670/v1},
note = {CC BY},
}
RIS
TY - UNPB
TI - Provenance records predict which multi-scale conclusions a foundation-potential release can change in SiGeC semiconductors
AU - Kinston Ackölf
AU - Taylor D. Sparks
PY - 2026
DA - 2026/10/19
PB - ChemRxiv
DO - 10.26434/chemrxiv.15010670/v1
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010670/v1
AB - Multi-scale simulations of semiconductor alloys rest on foundation interatomic potentials (machine-learned force models trained on large density-functional databases), re-released as training data grow. A release changes defect energies and phonon stiffness and, through them, the recipes and design verdicts downstream; recomputing everything is costly, and recomputing nothing leaves conclusions that may no longer hold. Workflow records list every result downstream of a calculation, not which could change a decision. We tested whether the conclusions a release can change are predictable from a campaign’s provenance record (a record of which calculation fed which result) before any rerun and settled by recomputing only the predicted units. The chain served a SiGeC design question (germanium content, carbon content and SiC particle size for low lattice thermal conductivity), with MACE-MP-0 replaced by MACE-MPA-0 and all predictions and decision rules fixed in advance. From the record, 49 of 128 record entries were reached, 24 conclusions were classified by their margin to a decision threshold, and four recompute units were named. Recomputing those units (70 relaxations, 91 molecular-dynamics runs) settled 20 conclusions: none changed outside the predicted set (exact 95% upper bound on the miss rate 0.24), eight of nine flagged as at risk held, and one, Ge attraction to the first shell around a SiC particle, reversed by less than a millielectronvolt past its threshold, while the conclusion it served (no germanium-depleted zone forms) held. Magnitudes moved more than assumed: the energy carbon gains by precipitating as SiC grew by 0.65–0.75 eV against an assumed 0.3 eV; the recipe and the germanium saving held. Recomputation cost 3.5 CPU-task-hours and 354 GPU-hours, 2.2 times the GPU estimate scaled from the recorded runs. Decisions whose margins exceed a measured release shift can be carried across a release with a recorded check; magnitudes need recomputation, and explicit records of each result’s inputs and code would make the prediction a lookup.
ER -