Automated training of neural-network interatomic potentials

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<p>Neural-network interatomic potentials (NNIPs) have transformed atomistic simulations, by enabling molecular dynamics simulations with near <em>ab...

Automated training of neural-network interatomic potentials

Neural-network interatomic potentials (NNIPs) have transformed atomistic simulations, by enabling molecular dynamics simulations with near ab initio accuracy at reduced computational costs and improve

DataCite Commons2026-03-12 更新00

AiiDA-TrainsPot: Towards automated training of neural-network interatomic potentials

Crafting neural-network interatomic potentials (NNIPs) remains a complex task, demanding specialized expertise in both machine learning and electronic-structure calculations. Here, we introduce AiiDA-

DataCite Commons2026-03-12 更新00

AiiDA-TrainsPot: Towards automated training of neural-network interatomic pot...

Crafting neural-network interatomic potentials (NNIPs) remains a complex task, demanding specialized expertise in both machine learning and electronic-structure...

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AiiDA-TrainsPot: Towards automated training of neural-network interatomic potentials

DataCite Commons2026-04-02 更新00

AiiDA-TrainsPot: Towards automated training of neural-network interatomic potentials

DataCite Commons2026-04-02 更新00