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

Abstract

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-TrainsPot, an automated, open-source, and user-friendly workflow that streamlines the creation of accurate NNIPs by orchestrating density-functional-theory calculations, data augmentation strategies, and classical molecular dynamics. Our active-learning strategy leverages on-the-fly calibration of committee disagreement against ab initio reference errors to ensure reliable uncertainty estimates. We use electronic-structure descriptors and dimensionality reduction to analyze the efficiency of this calibrated criterion, and show that it minimizes both false positives and false negatives when deciding what to compute from first principles. AiiDA-TrainsPot has a modular design that supports multiple NNIP backends, enabling both the training of NNIPs from scratch and the fine-tuning of foundation models. We demonstrate its capabilities through automated training campaigns targeting pristine and defective carbon allotropes, including amorphous carbon, as well as structural phase transitions in monolayer W_xMo_1-xTe₂ alloys.