automation
vmain
io.github.GodJh1n/GPUMD-skill/automation
Prepare dataset-curation and active-learning workflows around NepTrain and NepTrainKit. Use when the user needs perturbation-based sampling, representative-structure selection (FPS / max-min), automated NEP project scaffolding, interactive outlier inspection, or iterative retrain loops rather than a single manual NEP fit.