Methodology
3 research articles on Methodology — drawn from 53 integrated data sources with computational validation.
13 Ways Computational Materials Science Goes Wrong
A catalog of interpretation errors and compute failure modes from our materials discovery pipeline: thermostat overshoot (625K target / 750K actual), MACE artifacts on perovskites, PBE bandgaps presented without HSE correction, metallic DFPT results, phonon instabilities, 53 files with THz vs cm⁻¹ confusion, and more.
NULL Should Never Mean Favorable: How Default-Optimistic Screening Corrupts Results
A data-stitching audit revealed that missing phonon data defaulted to 'stable,' missing patent counts defaulted to 'novel,' and missing PFAS flags defaulted to 'clean' across our screening pipeline. Every screen that treats NULL as favorable silently promotes unvalidated candidates. Here's what we found and how we fixed it.
Where DFT Codes Disagree: A Cross-Database Energy Map
Cross-source DFT disagreement analysis across 0 compositions. 0 show high disagreement where independent DFT databases predict substantially different thermodynamic stability.