Research Articles
Rigorous, data-backed materials science insights — from kill reports on failed approaches to state-of-technology landscapes.
39 articles
YSeCl — Materials Data Profile
Comprehensive data profile for YSeCl, aggregating results from 0 independent DFT databases. 0 related patents identified. 0 synthesis routes documented.
Read articleCaSiN2 — Materials Data Profile
Comprehensive data profile for CaSiN2, aggregating results from 0 independent DFT databases. 0 related patents identified. 3 synthesis routes documented.
WClO — Materials Data Profile
Comprehensive data profile for WClO, aggregating results from 0 independent DFT databases. 0 related patents identified. 0 synthesis routes documented.
H3CNO2 — Materials Data Profile
Comprehensive data profile for H3CNO2, aggregating results from 0 independent DFT databases. 0 related patents identified. 0 synthesis routes documented.
MoI2 — Materials Data Profile
Comprehensive data profile for MoI2, aggregating results from 0 independent DFT databases. 0 related patents identified. 0 synthesis routes documented.
SF4 — Materials Data Profile
Comprehensive data profile for SF4, aggregating results from 0 independent DFT databases. 0 related patents identified. 0 synthesis routes documented.
Rb2HgSe — Materials Data Profile
Comprehensive data profile for Rb2HgSe, aggregating results from 0 independent DFT databases. 0 related patents identified. 0 synthesis routes documented.
SiPbO2 — Materials Data Profile
Comprehensive data profile for SiPbO2, aggregating results from 0 independent DFT databases. 0 related patents identified. 0 synthesis routes documented.
K2HgSe — Materials Data Profile
Comprehensive data profile for K2HgSe, aggregating results from 0 independent DFT databases. 0 related patents identified. 0 synthesis routes documented.
K2HgTe — Materials Data Profile
Comprehensive data profile for K2HgTe, aggregating results from 0 independent DFT databases. 0 related patents identified. 0 synthesis routes documented.
CdCO2 — Materials Data Profile
Comprehensive data profile for CdCO2, aggregating results from 0 independent DFT databases. 0 related patents identified. 0 synthesis routes documented.
SiBr2 — Materials Data Profile
Comprehensive data profile for SiBr2, aggregating results from 0 independent DFT databases. 0 related patents identified. 0 synthesis routes documented.
LiH3IN — Materials Data Profile
Comprehensive data profile for LiH3IN, aggregating results from 0 independent DFT databases. 0 related patents identified. 0 synthesis routes documented.
Rb2HgTe — Materials Data Profile
Comprehensive data profile for Rb2HgTe, aggregating results from 0 independent DFT databases. 0 related patents identified. 0 synthesis routes documented.
AlOF — Materials Data Profile
Comprehensive data profile for AlOF, aggregating results from 0 independent DFT databases. 0 related patents identified. 0 synthesis routes documented.
CaCO2 — Materials Data Profile
Comprehensive data profile for CaCO2, aggregating results from 0 independent DFT databases. 0 related patents identified. 0 synthesis routes documented.
NaH2CSO4F3 — Materials Data Profile
Comprehensive data profile for NaH2CSO4F3, aggregating results from 0 independent DFT databases. 0 related patents identified. 0 synthesis routes documented.
63 GB of Data That Never Made It to Production
A sync-drift audit revealed 1,117 files (~63 GB) existing only locally, never uploaded to production. 32 common database tables had differing row counts with local exceeding production by 12.6M rows. A DigitalOcean key-naming bug duplicated source prefixes in every object path. Zero data corruption — but massive invisible drift.
Adjacent Is Not Preemptive: The Master Rule of Competitive Disproof
Approximately 40% of our disproof kills were false — the cited competitor does something adjacent, not identical. Raw dataset does not equal scoring API; language analysis does not equal scientific analysis. Learning to distinguish adjacency from preemption saved our best candidates from premature death.
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.
The Data Plane Kills Ideas That Market Analysis Can't
Four invention candidates rated 'plausible' by web-search-based competitive analysis were instantly killed when tested against real warehouse data. The patent-clear composition finder's core anti-join produced false results because the canonical crosswalk was never built, patent formulas were stored as un-reduced supercells, and 12.4% of formula values were filesystem paths.
4 Strategies to Run Quantum ESPRESSO on Modal, All Failed
We tried four image-registry strategies to run Quantum ESPRESSO on Modal's serverless GPU infrastructure. apt_install hangs at tasks=0, ephemeral detach produces the same symptom, GHCR returns 403 Forbidden, and Docker Hub returns 'manifest not found.' The only viable path is a custom Dockerfile with QE compiled from source.
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.
When All 13 Compute Results Were Error Payloads
Every single Modal QE DFPT and HSE06 result from our April 2026 GPU compute campaign was an error payload, not usable data. 13 files landed on the volume with status ERROR, PSEUDO_ERROR, SCF_FAILED, DFPT_FAILED, PARSE_ERROR, or NOT_CONVERGED. The honest-null pattern in our ledger is what saved rankings from corruption.
Products Survive, Compounds Die: What 120 Invention Candidates Taught Us
After evaluating 120+ invention candidates across 5 rounds of a structured generate-critique-disprove-audit cycle, we found that service/API ideas survived at ~27% while compound-level ideas survived at 0%. Every compound promotion was killed as prior art. The anti-portfolio reveals systematic patterns in what kills ideas.
Why the Most Important Problems Are the Worst Investments
Three domains scored 96-97/100 on priority and produced zero surviving candidates across 120+ evaluations. PFAS-free chrome fume suppression, rare-earth element separation, and PFAS-free immersion coolants all failed because funded incumbents captured the forcing-function budget before we arrived. The counterintuitive lesson: high priority is a warning, not a green light.
CoCO — Materials Data Profile
Comprehensive data profile for CoCO, aggregating results from 0 independent DFT databases. 0 related patents identified. 0 synthesis routes documented.
Cs2LiNdF6 — Materials Data Profile
Comprehensive data profile for Cs2LiNdF6, aggregating results from 0 independent DFT databases. 0 related patents identified. 0 synthesis routes documented.
InHO — Materials Data Profile
Comprehensive data profile for InHO, aggregating results from 0 independent DFT databases. 0 related patents identified. 0 synthesis routes documented.
RbBO2 — Materials Data Profile
Comprehensive data profile for RbBO2, aggregating results from 0 independent DFT databases. 0 related patents identified. 0 synthesis routes documented.
CCl2 — Materials Data Profile
Comprehensive data profile for CCl2, aggregating results from 0 independent DFT databases. 0 related patents identified. 0 synthesis routes documented.
DFT Disagreement Survey: Perovskite Oxides
Cross-source DFT disagreement analysis for 0 Perovskite Oxides compositions.
DFT Disagreement Survey: Transition Metal Phosphates
Cross-source DFT disagreement analysis for 0 Transition Metal Phosphates compositions.
DFT Disagreement Survey: Garnet Electrolytes
Cross-source DFT disagreement analysis for 0 Garnet Electrolytes compositions.
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.
DFT Disagreement Survey: Sodium Layered Oxides
Cross-source DFT disagreement analysis for 0 Sodium Layered Oxides compositions.
DFT Disagreement Survey: Lithium Oxides
Cross-source DFT disagreement analysis for 0 Lithium Oxides compositions.
State of Solid-State Batteries in 2025: What the Data Actually Shows
Solid-state batteries promise higher energy density, faster charging, and improved safety over liquid electrolyte cells. But computational screening of 14,000+ candidate electrolytes and analysis of 340 patent filings reveals a gap between press releases and material reality. Here is what the data says about sulfide, oxide, and polymer electrolyte families — and which approaches are closest to commercialization.
Why LiCoO2 Fails as a Next-Generation EV Battery Cathode
Lithium cobalt oxide dominated consumer electronics for decades, but scaling it to electric vehicles reveals fundamental structural, thermal, and economic failures. We analyzed 47 computational studies and 12 experimental datasets — nearly 15,000 structural relaxations and 1,200+ cells — to show why no amount of engineering can overcome LCO physics for automotive applications.