view article
Figure 6
Outcome validation for the agent-guided workflow. The starting CIF derived from X-ray data is supplied to generate the final neutron-refined CIF through the agent-guided pipeline. After hydrogen completion, the refinement converged to acceptable residuals and the final CIF was validated for submission. The resulting checkCIF report had no level A or B alerts, illustrating a publication-facing acceptance check for the auditable workflow.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 59| Part 4| August 2026|
https://doi.org/10.1107/S1600576726004474
Follow J. Appl. Cryst.
Sign up for e-alerts
E-alerts
Follow J. Appl. Cryst. on Twitter
Twitter
Follow us on facebook
Facebook
Sign up for RSS feeds
RSS