aiida-mlip, Workflow Management for Machine Learning Interatomic Potentials (MLIP)

AiiDA-MLIP is a plugin for AiiDA, a versatile workflow management system designed for simulations in materials and molecular sciences. Beyond managing workflows, AiiDA distinguishes itself from traditional tools by providing detailed data provenance, ensuring transparency and reproducibility in simulations. AiiDA-MLIP integrates the Janus core into the AiiDA ecosystem, enabling seamless utilization of machine-learned interatomic potentials (MLIPs) within this robust framework.