Research Articles
Materials science articles written from our data: kill reports on approaches that failed, methods, and state-of-technology landscapes. Auto-generated compound data profiles are listed separately under their own filter.
4 articles in Methodology
What Is a Band Gap? Direct, Indirect, and DFT Band Gaps
A band gap sets whether a solid is a metal, semiconductor or insulator. Learn direct vs indirect gaps, how gaps are measured, and why DFT underestimates them.
Read articleMaterials Project vs OQMD vs AFLOW vs JARVIS: A Fair Comparison
How the Materials Project, OQMD, AFLOW and JARVIS-DFT differ in size, DFT functional, license and access, why their values disagree, and when to use each.
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.
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