Day 43/50 #AtomGPTLab #50Apps
Why does iron magnetize but aluminum doesn't?
Stoner answered this in 1938: I·N(E_F) > 1.
Now a browser app computes both sides. SlakoNet TB JARVIS-DFT. The first spin app of the campaign.
🧲 atomgpt.org/magnetic
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Day 42/50 #AtomGPTLab #50Apps
Not every material wants to be a crystal.
Melt-quench MD compresses what nature does in microseconds. Heat past melting → quench rapidly → amorphous network.
Zachariasen 1932 → ALIGNN-FF 2026.
🔥 atomgpt.org/amorphous
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Piyush retweeted
Day 41/50 #AtomGPTLab #50Apps
Day 40 told you WHETHER a reaction is favorable.
Day 41 tells you HOW FAST.
Eyring 1935 wrote the rate equation. Jónsson 1998 wrote the algorithm. Now it's a browser tab.
🚧 atomgpt.org/neb
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Day 40/50 #AtomGPTLab #50Apps
Balancing chemical equations is just linear algebra.
Find the null space of the stoichiometry matrix.
Now a browser tab plus JARVIS-DFT thermodynamics. Lavoisier 1789 → AtomGPT 2026.
⚛️ atomgpt.org/reaction_network
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Day 39/50 #AtomGPTLab #50Apps
Neutrons see hydrogen the way nothing else does. The 1994 Nobel-winning technique, now a browser tab.
7 real spectrometers modeled. JARVIS-DFT or ALIGNN-FF backend.
🌌 atomgpt.org/ins
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Day 38/50 #AtomGPTLab #50Apps
In 1928 Seishi Kikuchi saw lines in electron diffraction patterns nobody could explain.
Today every SEM uses those lines to map crystal grains in steel, Al, additive-manufactured parts.
Now it's a browser tab.
🔬 atomgpt.org/kikuchi
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Day 36/50 #AtomGPTLab #50Apps
Every materials database used to speak its own dialect.
In 2016, OPTIMADE became the standard.
Today AtomGPT.org joins the federation. 7 datasets, 1 filter syntax, 400K entries.
🌐 atomgpt.org/optimade_explore…
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Day 35/50 #AtomGPTLab #50Apps
Pb melts at 327°C. Sn melts at 232°C. Pb-Sn solder melts at 183°C; lower than either.
That's CALPHAD. The 55-year-old methodology that designs every alloy you've ever touched, now free in your browser.
🔥 atomgpt.org/calphad
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🚨 3 new papers from the #AtomGPTLab:
🔬 RamanGPT: crystal structures ⇄ Raman spectra arxiv.org/abs/2606.03764
🧪 Hybrid-LLM-GNN deterministics: iopscience.iop.org/article/1…
⚛️ XC functionals & Schottky barriers pubs.acs.org/doi/10.1021/acs…
Open science 🔬
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Day 34/50 #AtomGPTLab #50Apps
Load any crystal (POSCAR/CIF/XYZ/PDB). Build supercells, surfaces, vacancies, strains. Run RDF, XRD, ALIGNN, SlaKoNet, all from one workbench.
🔬 atomgpt.org/structure_visual…
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Day 33/50 #AtomGPTLab #50Apps
A Wannier tight-binding Hamiltonian is a small matrix that contains every electronic property of a crystal.
JARVIS-WTB: 1,800 of them, DFT-fitted, downloadable. Bandstructure DOS now. AHC, SHC, Chern numbers coming.
⚛️ atomgpt.org/wtb
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Day 30/50 #AtomGPTLab #50Apps · 🎯 Midpoint
The Shockley-Queisser limit (1961) says a single-junction solar cell maxes out at 33.7%.
JARVIS-Solar computes both SQ AND SLME (the DFT-friendly upgrade) for 1000 materials. Browser, free, seconds.
☀️ atomgpt.org/solar
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Day 28/50 #AtomGPTLab #50Apps
Every battery cathode has a voltage curve. Computing it from DFT takes days.
Now, paste a POSCAR, pick the ion (Li, Na, K, Mg, Ca, Zn), get the voltage profile theoretical capacity in minutes. ALIGNN-FF behind it.
🔋 atomgpt.org/battery
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Day 26/50 #AtomGPTLab #50Apps
A Shazam for Raman spectra: paste your peaks, find the matching material in seconds.
Plus inverse (RamanGPT: spectrum → structure) and forward (ALIGNN: structure → spectrum) AI prediction.
🧪 atomgpt.org/raman
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Day 25/50 #AtomGPTLab #50Apps
The electric field gradient tensor Vᵢⱼ is what NMR, NQR, and Mössbauer spectra actually measure, local electronic anisotropy at every nucleus.
EFG Explorer: per-site 3×3 tensors from JARVIS-DFT, in your browser.
🧲 atomgpt.org/efg
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Day 24/50 #AtomGPTLab #50Apps
How many of your AI-generated references are real?
Probably not all of them. LLMs hallucinate plausible-looking citations constantly.
Hallucination Detector cross-checks references against 200M papers .
🧪 atomgpt.org/hallucination_de…
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Day 18/50 #AtomGPTLab #50Apps
Perfect crystals are useless. Vacancies make them work- dopants, batteries, NV centers, catalysts.
Vacancy Explorer: ~500 DFT point defects in 3D bulk 2D monolayers, formation energies, full decomposition.
🧪 atomgpt.org/vacancy
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Day 12/50 #AtomGPTLab #50Apps
0 K convex hull phase diagrams from JARVIS-DFT, built on OptB88vdW (vdW-corrected), not PBE.
Pick elements → 2D / ternary / 3D hull. Stable phases on hull, unstable above.
🧪 atomgpt.org/convexhull
▶️ youtube.com/watch?v=RLw9BBCl…
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Day 11/50 #AtomGPTLab #50Apps
AtomGPT.org now speaks protein. 3 tabs in one app:
🧬 ESMFold: sequence → structure
🧪 OpenFold3 (NVIDIA NIM): protein-DNA complex
🔍 PDB Explorer: 200k RCSB structures
🧪 atomgpt.org/protein
▶️ youtube.com/watch?v=kSA7nhfX…
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