UQ-MLIP

Train a UQ model for a pretrained MLIP using uq-mlip, run an MD simulation decorated with per-atom uncertainty, and output predicted quantiles. Use when: training uncertainty quantification model on MLIP validation set, wrapping MACE or UMA calculator with UQ, running ASE molecular dynamics with per-atom UQ, extracting quantile predictions from MD trajectory, monitoring UQ profile during simulation.