ICDAR 2026 Competition on Information Extraction from Atomic Layer Deposition/Etching (ALD/E) Scientific Figures
Paper β’ 2607.26848 β’ Published β’ 4
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scientific-images
materials-science
scientific-figures
atomic-layer-deposition
atomic-layer-etching
experimental-usecase
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FIG. 1. Schematic structures of the zirconium precursors $\mathrm{Zr(Cp)(BuDAD)(O^iPr)}$ , $\mathrm{Zr(MeCp)(TMEA)}$ , and $\mathrm{Zr(MeS_Cp)(TEA)}$ . | train/atomic-layer-deposition/experimental-usecase/16/fig_1 | atomic-layer-deposition/experimental-usecase/16/fig_1 | molecular-structure-diagram | train | [
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Figure 1 Structural formula for bis(N,N'-diisopropylacetamidinato)cobalt(II) (a) and its molecular structure as determined by X-ray crystallography (b). | train/atomic-layer-deposition/experimental-usecase/33/figure_1 | atomic-layer-deposition/experimental-usecase/33/figure_1 | molecular-structure-diagram | train | [
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Figure 1. Molecular structure of $(\mathrm{BuMe}_2\mathrm{Si})_2\mathrm{Te}$ (thermal ellipsoids at $50\%$ ). Te to Si distances are 2.5141(13) $\mathring{\mathrm{A}}$ and $\mathrm{Si - Te - Si}$ angle is $101.51(6)^{\circ}$ | train/atomic-layer-deposition/experimental-usecase/35/figure_1 | atomic-layer-deposition/experimental-usecase/35/figure_1 | molecular-structure-diagram | train | [
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Figure 3. vdW epitaxy of $\mathrm{PbI}_2$ on sapphire. (a) Schematic of the epitaxial alignment of $\mathrm{PbI}_2$ on sapphire with either the bottom iodine layer or a $\mathrm{PbI}_2$ monolayer shown on the $(0\mathrm{001})$ sapphire surface. Characterization of an epitaxial $\mathrm{PbI}_2$ film on sapphir... | train/atomic-layer-deposition/experimental-usecase/37/figure_3 | atomic-layer-deposition/experimental-usecase/37/figure_3 | molecular-structure-diagram | train | [
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train/atomic-layer-deposition/experimental-usecase/38/380883842d329e1d2658af904adc1caac071a4885e5bacdc9cf4eb516fb8605b | atomic-layer-deposition/experimental-usecase/38/380883842d329e1d2658af904adc1caac071a4885e5bacdc9cf4eb516fb8605b | molecular-structure-diagram | train | [
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Figure 1. Crystal structures of (a) spinel $\mathrm{LiMn}_2\mathrm{O}_4$ and (b) $\beta -\mathrm{MnO}_2$ . The interstitial sites of tetrahedral 8a and octahedral 16d are pointed. VESTA software was used to visualize the crystal structures of $\mathrm{LiMn}_2\mathrm{O}_4$ (ICDD PDF 35-0782) and $\beta -\mathrm{Mn... | train/atomic-layer-deposition/experimental-usecase/38/figure_1 | atomic-layer-deposition/experimental-usecase/38/figure_1 | molecular-structure-diagram | train | [
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train/atomic-layer-deposition/experimental-usecase/42/4bc1bd2251b735897bcb27c1db474c8ff962a78f4aa77f892b25b98853c272c7 | atomic-layer-deposition/experimental-usecase/42/4bc1bd2251b735897bcb27c1db474c8ff962a78f4aa77f892b25b98853c272c7 | molecular-structure-diagram | train | [
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Figure 2. X-ray structure of 1 (left) and 2 (right) with H-atoms and minor disordered contributions omitted for clarity and at $30\%$ probability ellipsoids. | train/atomic-layer-deposition/experimental-usecase/42/figure_2 | atomic-layer-deposition/experimental-usecase/42/figure_2 | molecular-structure-diagram | train | [
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Figure 5. Optimized geometries of (a) 2 molecularly physisorbed on a smooth Cu (111) surface; (b) $\mathrm{CuN(SiMe_3)_2}$ chemisorbed on the smooth surface; (c) NHC from 2 chemisorbed onto a rough surface; (d) NHC from 2 physisorbed on the smooth surface. | train/atomic-layer-deposition/experimental-usecase/42/figure_5 | atomic-layer-deposition/experimental-usecase/42/figure_5 | molecular-structure-diagram | train | [
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Figure 1. (a) Cesium precursor used in this work $\mathrm{(Cs(btsa))}$ . (b) Growth per cycle value (GPC) of CsI films on silicon as a function of deposition temperature, deposited with 300 cycles and pulse durations of 1.5 and $0.5\mathrm{s}$ for $\mathrm{Cs(btsa)}$ and $\mathrm{SnI_4}$ , respectively, and $1.0... | train/atomic-layer-deposition/experimental-usecase/57/figure_1 | atomic-layer-deposition/experimental-usecase/57/figure_1 | molecular-structure-diagram | train | [
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"panel_id": "... | [{"panel_id":"a","text":"A molecular structure diagram illustrating the atomic arrangement of the cesium precursor Cs(btsa). The bulky silylamide ligands are clearly visible, highlighting their role in enhancing precursor volatility while influencing surface reaction kinetics during the ALD process."},{"panel_id":"b","... | [{"panel_id":"a","text":""},{"panel_id":"b","text":"| Deposition temperature (Β°C) | GPC (Γ
) |\n|---|---|\n| 150 | 3.30 |\n| 200 | 2.87 |\n| 250 | 2.60 |\n| 300 | 1.08 |\n| 350 | 0.5 |"},{"panel_id":"c","text":"| Deposition cycles | Thickness (nm) |\n|---|---|\n| 0 | 0 |\n| 100 | 30 |\n| 200 | 70 |\n| 300 | 100 |\n| 400... | [{"panel_id":"d","items":[{"question_type":"Process-Oriented","questions":"","answer_type":"List","answer":"1. Cs(btsa) precursor pulse (~1.5 s).\n\n2. Inert gas purge (~1.0 s).\n\n3. SnIβ precursor pulse (~0.5 s).\n\n4. Inert gas purge (~1.0 s).\nThis sequence uses pulse and purge times within the saturated regimes, e... | [
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Figure 1. Chemical structure of the $\mathrm{Y(EtCp)}_2(\mathrm{iPr - amd})$ precursor. | train/atomic-layer-deposition/experimental-usecase/60/figure_1 | atomic-layer-deposition/experimental-usecase/60/figure_1 | molecular-structure-diagram | train | [
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FIG. 1. Structure of the palladium $\beta$ -ketoiminato precursor $\mathrm{Pd(keim2)}_2$ . | train/atomic-layer-deposition/experimental-usecase/64/fig_1 | atomic-layer-deposition/experimental-usecase/64/fig_1 | molecular-structure-diagram | train | [
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Figure 10. Organic molecules used as precursors in ALD/MLD processes in combination with rare earth elements. | train/atomic-layer-deposition/experimental-usecase/8/figure_10 | atomic-layer-deposition/experimental-usecase/8/figure_10 | molecular-structure-diagram | train | [
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Figure 4. Survey over the different rare earth precursor classes commonly employed for the ALD and ALD/MLD of rare earth containing thin films. Color bars indicate successful ALD employment of the compound class for the respective element. R represents an element of the extended rare earth elements, while R' and R" ref... | train/atomic-layer-deposition/experimental-usecase/8/figure_4 | atomic-layer-deposition/experimental-usecase/8/figure_4 | molecular-structure-diagram | train | [
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Figure 1. Structure of adsorbed $\mathrm{HfCl_4}$ at bridge oxygen sites of the monoclinic $\mathrm{HfO_2}$ (001) surface with coverages of (a) 0 and (b) $5.7\mathrm{H}_2\mathrm{O}$ molecule. $\mathrm{nm}^{-2}$ . The white, red, green, and gray spheres represent hydrogen, oxygen, chlorine, and hafnium atoms, res... | train/atomic-layer-deposition/simulation-usecase/12/figure_1 | atomic-layer-deposition/simulation-usecase/12/figure_1 | molecular-structure-diagram | train | [
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Figure 2. Structure of adsorbed $\mathrm{HfCl_4}$ at dibridge oxygen sites on the $\mathrm{m - HfO_2}$ (001) surface with coverages of (a) 1.9 and (b) $5.7\mathrm{H}_2\mathrm{O}$ molecule. $\mathrm{nm}^{-2}$ . | train/atomic-layer-deposition/simulation-usecase/12/figure_2 | atomic-layer-deposition/simulation-usecase/12/figure_2 | molecular-structure-diagram | train | [
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Figure 3. Structure of the $\mathrm{HfCl_4}$ precursor adsorbed at a bridge-hydroxyl multiple site of the $\mathrm{m - HfO_2}$ (001) surface with a water coverage of 5.7 $\mathrm{H}_2\mathrm{O}$ molecule. $\mathrm{nm}^{-2}$ (75%). | train/atomic-layer-deposition/simulation-usecase/12/figure_3 | atomic-layer-deposition/simulation-usecase/12/figure_3 | molecular-structure-diagram | train | [
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Figure 4. Potential energy profile for the ligand exchange reaction between gaseous $\mathrm{HfCl_4}$ and $\mathrm{Hf - OH}$ (s) where the metal precursor is adsorbed at a bridge-hydroxyl mixed site. The stationary points correspond to (a) initial reactant: $\mathrm{Hf - (OH)}$ $\mathrm{(s) + HfCl_4}$ g), (b) ads... | train/atomic-layer-deposition/simulation-usecase/12/figure_4 | atomic-layer-deposition/simulation-usecase/12/figure_4 | molecular-structure-diagram | train | [
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Figure 5. Comparison of the potential energy profiles for the reaction of gaseous $\mathrm{HfCl_4}$ and $\mathrm{Hf - OH(s)}$ calculated using a cluster model (dashed line) and a periodic model (full line) with $100\%$ coverage. The data for the cluster model have been taken from Reference 33. The stationary poin... | train/atomic-layer-deposition/simulation-usecase/12/figure_5 | atomic-layer-deposition/simulation-usecase/12/figure_5 | molecular-structure-diagram | train | [
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Figure 6. Potential energy profile for the ligand exchange reaction between gaseous water and the preadsorbed metal precursor. Notice that the precursor Hf atom of the adsorption complex is 5-fold coordinated. The stationary points correspond to (a) initial reactants: $-\mathrm{HfCl}_3(\mathrm{s}) + \mathrm{H}_2\mathr... | train/atomic-layer-deposition/simulation-usecase/12/figure_6 | atomic-layer-deposition/simulation-usecase/12/figure_6 | molecular-structure-diagram | train | [
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Figure 7. Potential energy profile for the ligand exchange reaction between gaseous water and the preadsorbed metal precursor complex. Notice that here the Hf atom of the adsorbed precursor is 6-fold coordinated. The stationary points correspond to (a) initial reactant: $-\mathrm{HfCl}_3\cdot \mathrm{H}_2\mathrm{O}$ $... | train/atomic-layer-deposition/simulation-usecase/12/figure_7 | atomic-layer-deposition/simulation-usecase/12/figure_7 | molecular-structure-diagram | train | [
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Figure 9. Snapshots of MD runs: (a) 4.6 ps (300 K), (b) 6.6 ps (575 K), (c) 8.4 ps (575 K), and (d) 9.6 ps (575 K). The $C^2$ ions of the adsorbed metal precursors get solvated with water molecules associated with the water multilayer at $575~\mathrm{K}$ . Note that concomitant with dissociation of $\mathrm{Hf - Cl... | train/atomic-layer-deposition/simulation-usecase/12/figure_9 | atomic-layer-deposition/simulation-usecase/12/figure_9 | molecular-structure-diagram | train | [
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Fig.3. t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t h e t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t t ... | train/atomic-layer-deposition/simulation-usecase/15/fig3 | atomic-layer-deposition/simulation-usecase/15/fig3 | molecular-structure-diagram | train | [
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Fig.4. t t t the web version of this article.) | train/atomic-layer-deposition/simulation-usecase/15/fig4 | atomic-layer-deposition/simulation-usecase/15/fig4 | molecular-structure-diagram | train | [
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Fig.5. t t t the web version of this article.) | train/atomic-layer-deposition/simulation-usecase/15/fig5 | atomic-layer-deposition/simulation-usecase/15/fig5 | molecular-structure-diagram | train | [
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Fig. 1. $\mathrm{Si_{23}H_{24}(OH)_4}$ two-dimer cluster used here to simulate the silicon surface. The red, gray and white small balls represent oxygen, silicon and hydrogen atoms, respectively. (For interpretation of the references to color in this figure legend, the reader is referred to the web version of this ar... | train/atomic-layer-deposition/simulation-usecase/15/fig_1 | atomic-layer-deposition/simulation-usecase/15/fig_1 | molecular-structure-diagram | train | [
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Fig. 7. Transition state structure for the water loss reaction of adjacent $\mathrm{Zr - OH}$ groups. | train/atomic-layer-deposition/simulation-usecase/15/fig_7 | atomic-layer-deposition/simulation-usecase/15/fig_7 | molecular-structure-diagram | train | [
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Figure 11: Schrodinger suite computed precursors (heteroleptic and homoleptic) when three halide (fluorine, chlorine, and iodine) ligands are united around tetravalent titanium metal centre (colour grey represents titanium, orange is fluorine, green is chlorine, and magenta is iodine) [128]. | train/atomic-layer-deposition/simulation-usecase/17/figure_11 | atomic-layer-deposition/simulation-usecase/17/figure_11 | molecular-structure-diagram | train | [
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Figure 13: $C_{24}$ sinking on the surface of $\mathrm{Cu(111)}$ e at various temperatures. (a)β(f) $C_{24}$ cross-sections on the surface of $\mathrm{Cu(111)}$ MD simulations after 120 ps at temperatures of 1,200, 1,250, 1,300, 1,350, 1,400 and $1,450\mathrm{K}$ , respectively. Copper atoms that are close to ... | train/atomic-layer-deposition/simulation-usecase/17/figure_13 | atomic-layer-deposition/simulation-usecase/17/figure_13 | molecular-structure-diagram | train | [
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... | [{"panel_id":"a","text":"A series of molecular structure diagrams showing the arrangement of atoms at different temperatures."},{"panel_id":"b","text":"A series of molecular structure diagrams showing the arrangement of atoms at different temperatures."},{"panel_id":"c","text":"A series of molecular structure diagrams ... | [{"panel_id":"a","text":""},{"panel_id":"b","text":""},{"panel_id":"c","text":""},{"panel_id":"d","text":""},{"panel_id":"e","text":""},{"panel_id":"f","text":""},{"panel_id":"g","text":""},{"panel_id":"h","text":"| Lindemann index (a.u.) | MD time (ps) Solid | Semi-molten | Liquid |\n|---|---|---|---|\n| 0 | 0.025 | 0... | [{"panel_id":"i","items":[{"question_type":"Structure-Property","questions":"","answer_type":"Paragraph","answer":"The rapid increase indicates the thermal energy overcoming the adsorption bond. The molecule transitions from a chemisorbed or physisorbed state, where it is held close to the surface, to a detached or pre... | [
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Figure 15: (a) Schematics of ReaxFF-MD calculations at 1,000 K of consecutive deposition of TMA and H20 dosages on a GeOx/Ge substrate resulting in $A l_{2}O_{3}$ ALD. (b) The absorption of TMA precursor on the surface of GeOx/Ge during ReaxFF-MD simulation. The marked molecules (1 and 2) in the first TMA dosage snap... | train/atomic-layer-deposition/simulation-usecase/17/figure_15 | atomic-layer-deposition/simulation-usecase/17/figure_15 | molecular-structure-diagram | train | [
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Figure 16: Reactive MD dissociation of copper(II) acetylacetonate on the $\mathrm{Cu(110)}$ surface [154]. Initially, the $\mathrm{Cu - O}$ bond broke and the acac-ligand tilted (7.3 ps). The acac-ligand then totally dissociated from the $\mathrm{Cu(acac)}_2$ molecule, thereby creating acac and $\mathrm{Cu(acac)... | train/atomic-layer-deposition/simulation-usecase/17/figure_16 | atomic-layer-deposition/simulation-usecase/17/figure_16 | molecular-structure-diagram | train | [
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Figure 17: Reactive MD snapshots for the reaction between copper(II) acetylacetonate and hydrogen atoms on the copper (110) surface [154]. | train/atomic-layer-deposition/simulation-usecase/17/figure_17 | atomic-layer-deposition/simulation-usecase/17/figure_17 | molecular-structure-diagram | train | [
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Figure 18: MD trajectory [189]. The copper monolayer was initially well aligned and in proportion with the substrate. Through surface diffusion, copper atoms were then rapidly disassembled and moved away from their equilibrium locations when molecular dynamics was run. | train/atomic-layer-deposition/simulation-usecase/17/figure_18 | atomic-layer-deposition/simulation-usecase/17/figure_18 | molecular-structure-diagram | train | [
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Figure 6: (a) Slab configurations of $\mathsf{Pt}_2\mathsf{Ru}_3$ alloy built on platinum-based face-centred cubic structures for diverse conformities of platinum and ruthenium atoms. (b) Slab configurations of $\mathsf{Pt}_2\mathsf{Ru}_3$ alloy built on ruthenium-based hexagonal close-packed structures for various... | train/atomic-layer-deposition/simulation-usecase/17/figure_6 | atomic-layer-deposition/simulation-usecase/17/figure_6 | molecular-structure-diagram | train | [
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Figure 8: Primary orientations of $\mathrm{MeCpPtMe_3}$ on a hydroxylated graphene surface models (a and b). (Grey = carbon, blue = platinum, red = oxygen, and white = hydrogen atoms) [19]. | train/atomic-layer-deposition/simulation-usecase/17/figure_8 | atomic-layer-deposition/simulation-usecase/17/figure_8 | molecular-structure-diagram | train | [
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Figure 9: Steps and products in the dissociation reaction. (a) and (b) stretching and rotation of $\mathrm{Zn - O}$ bonds in the $\mathrm{Zn(acac)2}$ complex when H atoms are introduced, (c) stretching and torsion increase along the $\mathrm{Zn - O}$ bond, (d) the $\mathrm{Zn - O}$ bond reaches its maximum leng... | train/atomic-layer-deposition/simulation-usecase/17/figure_9 | atomic-layer-deposition/simulation-usecase/17/figure_9 | molecular-structure-diagram | train | [
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ON adsorption and dissociation on (b) $\mathrm { I n } _ { 2 } \mathrm { O } _ { 3 } ,$ (c) ${ \mathrm { G a } } _ { 2 } { \mathrm { O } } _ { 3 } ,$ and (d) ${ \mathrm { Z n O } }$ The reaction energy of a single step, $\Delta E _ { n } ,$ was calculated by $\Delta E _ { n } = E _ { S n } -$ Esn-1. | train/atomic-layer-deposition/simulation-usecase/19/84c188891e9f5a7dd3e9676f30756ca0444ee275d66c374f2ec10f4e82062772 | atomic-layer-deposition/simulation-usecase/19/84c188891e9f5a7dd3e9676f30756ca0444ee275d66c374f2ec10f4e82062772 | molecular-structure-diagram | train | [
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Fig. 1. The models (a) $\mathrm{Si(OH)_3 - OH}$ , (b) $\mathrm{Si(OSiH_3)_3 - OH}$ and (c) $\mathrm{Si_9O_3H_{12} - H - OH}$ , representing $\mathrm{SiO_2}$ surface. Oxygen atoms are red, silicon atoms are grey and hydrogen atoms are light grey. (For interpretation of the references to color in this figure legend... | train/atomic-layer-deposition/simulation-usecase/2/fig_1 | atomic-layer-deposition/simulation-usecase/2/fig_1 | molecular-structure-diagram | train | [
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Fig.1 The structures of (a) a typical Pt nanoparticle with Pt (111), Pt (100) and Pt edge sites and (b) the precursors trimethylaluminum (TMA) and dimethylaluminum isopropoxide (DMAI). | train/atomic-layer-deposition/simulation-usecase/23/fig1 | atomic-layer-deposition/simulation-usecase/23/fig1 | molecular-structure-diagram | train | [
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Fig. 9 (a) The charge transfer and Al-C bond lengths of TMA and DMAI and (b) structure changes before and after TMA and DMAI adsorption. | train/atomic-layer-deposition/simulation-usecase/23/fig_9 | atomic-layer-deposition/simulation-usecase/23/fig_9 | molecular-structure-diagram | train | [
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Figure 1. (A) DFT optimized surface structure of hydroxylated $\mathsf{HfO}_2$ .[6] Terminal hydroxyl group (a), terminal adsorbed water (b), bridging hydroxyl (c), three coordinated oxygen (d), four coordinated oxygen (e), and seven coordinated hafnium (f) are highlighted. (Red = O, White = H, large grey = Hf). (B) S... | train/atomic-layer-deposition/simulation-usecase/26/figure_1 | atomic-layer-deposition/simulation-usecase/26/figure_1 | molecular-structure-diagram | train | [
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Figure 11. Top view of the surface evolution during the first cycle. Snapshots show: (A) The substrate which includes two layers of oxygen (O and OH groups). (B) The end of the metal pulse with a surface that is depleted of protons due to the desorption of HX. (C) The end of the purge with a minor amount of further des... | train/atomic-layer-deposition/simulation-usecase/26/figure_11 | atomic-layer-deposition/simulation-usecase/26/figure_11 | molecular-structure-diagram | train | [
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Figure 13. Top view of the surface at the end of the 18th metal pulse. $\mathsf{HfX}_3,$ $\mathsf{HfX}_{2},$ and HfX are highlighted by circle, hexagon, and square, respectively. The dashed box shows free space where adsorption of $\mathsf{HfX}_4$ does not occur. The O and OH groups in the dashed box are highly coo... | train/atomic-layer-deposition/simulation-usecase/26/figure_13 | atomic-layer-deposition/simulation-usecase/26/figure_13 | molecular-structure-diagram | train | [
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Figure 14. Side view of ALD growth for $\mathsf{HfO}_2$ after 20 cycles. (A) Direct adsorption of $\mathsf{H}_2\mathsf{O}$ molecules through HfX is considered (cooperative effect is neglected). As a result, the growth rate is overestimated by a factor of 2 that obtained when including the cooperative effect only. (... | train/atomic-layer-deposition/simulation-usecase/26/figure_14 | atomic-layer-deposition/simulation-usecase/26/figure_14 | molecular-structure-diagram | train | [
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Figure 16. Top view of ALD film growth for $\mathsf{HfO_2}$ after 20 cycles. (A) Migration is removed from the reaction list; a low growth rate and poor quality of film is obtained. (B) Structural relaxation events are considered; a realistic growth rate and dense film are achieved. [Color figure can be viewed in the... | train/atomic-layer-deposition/simulation-usecase/26/figure_16 | atomic-layer-deposition/simulation-usecase/26/figure_16 | molecular-structure-diagram | train | [
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Figure 4. Steric hindrance between two $\mathsf{HfX}_3$ from DFT calculation. Steric hindrance leads to a change in the adsorption pattern of the precursors in ALD. Some of the blocked sites are highlighted indicating that they are unable to adsorb the next Hf precursor. $(\mathsf{Red} = \mathsf{O},$ White $= \mat... | train/atomic-layer-deposition/simulation-usecase/26/figure_4 | atomic-layer-deposition/simulation-usecase/26/figure_4 | molecular-structure-diagram | train | [
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Figure 7. A cluster of three $\mathsf{HfX}_2$ in adjacent cation/cation sites (DFT). The highlighted oxygen atoms are some of those that are blocked with respect to adsorption of another hafnium precursor. The Hf-Hf distance is stretched $(3.9\mathrm{\AA})$ to minimize repulsion between the aligned ligands. [Color ... | train/atomic-layer-deposition/simulation-usecase/26/figure_7 | atomic-layer-deposition/simulation-usecase/26/figure_7 | molecular-structure-diagram | train | [
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Figure 8. A cluster of four HfX in adjacent cation/anion sites (DFT). The distance between highlighted hafnium atoms $(3.3\mathrm{\AA})$ shows that repulsion between the aligned ligands is less problematic than in the case depicted in Figure 7. [Color figure can be viewed in the online issue, which is available at wi... | train/atomic-layer-deposition/simulation-usecase/26/figure_8 | atomic-layer-deposition/simulation-usecase/26/figure_8 | molecular-structure-diagram | train | [
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Figure 3. (a,b) Two cluster models of two neighboring -OH groups on a hydroxylated $\mathrm{SiO}_2$ surface. The shaded lower part indicates the "surface" part of the clusters. (c) 2D periodic model of a hydroxylated $\alpha$ -quartz (0001) surface. | train/atomic-layer-deposition/simulation-usecase/27/figure_3 | atomic-layer-deposition/simulation-usecase/27/figure_3 | molecular-structure-diagram | train | [
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Figure 5. Simulated structures of PEALD-deposited $\mathrm{SiO_2}$ with different occupation probabilities $p_{\mathrm{P1}}$ and $p_{\mathrm{P2}}$ . | train/atomic-layer-deposition/simulation-usecase/27/figure_5 | atomic-layer-deposition/simulation-usecase/27/figure_5 | molecular-structure-diagram | train | [
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Fig. 9. Examples of bridged structures of surface sites. | train/atomic-layer-deposition/simulation-usecase/28/fig_9 | atomic-layer-deposition/simulation-usecase/28/fig_9 | molecular-structure-diagram | train | [
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Figure 1. Top view of the unit cell of $\mathrm{a - SiO}_2$ models (a) A.1 and (b) A.2 used in this study and (c) idealized $\alpha$ -quartz model Q.1 used previously and most often. The numbers 1-6 denote the oxygen atoms of the surface silanol groups. $\mathrm{Si - OH}$ groups with the same numbers on both A.1 a... | train/atomic-layer-deposition/simulation-usecase/30/figure_1 | atomic-layer-deposition/simulation-usecase/30/figure_1 | molecular-structure-diagram | train | [
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"label": "molecular structure diagram"
},
{
"panel_id": "c",
"label": "molecular structure diagram"
}
] | [{"panel_id":"a","text":"Top view of the silanol-rich amorphous silica model (A.1) containing six surface silanols (labeled 1β6) at a density of 5.07 silanols per nmΒ²."},{"panel_id":"b","text":"Top view of the silanol-reduced amorphous silica model (A.2) containing four surface silanols (labeled 2, 4, 5, 6) at a densit... | [{"panel_id":"a","text":"| Figure | Silanols per nmΒ² |\n| --- | --- |\n| A.1 | 5.07 |\n| A.2 | 3.38 |\n| Q.1 | 9.34 |"}] | [{"panel_id":"a","items":[{"question_type":"Structure-Property","questions":"","answer_type":"Paragraph","answer":"Amorphous silica better represents experimental conditions and enables qualitatively different chemistry. The lower silanol density and irregular distribution on a-SiOβ allow TB SMI configurations that can... | [
{
"panel_id": "a",
"x": 5,
"y": 7,
"width": 234,
"height": 245
},
{
"panel_id": "b",
"x": 238,
"y": 4,
"width": 225,
"height": 250
},
{
"panel_id": "c",
"x": 463,
"y": 5,
"width": 209,
"height": 247
}
] | icdar2026-competition-data/train/atomic-layer-deposition/simulation-usecase/30/images/figure_1.jpg | {
"source_annotation": "icdar2026-competition-data/train/atomic-layer-deposition/simulation-usecase/30/images/figure_1.json",
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"source_pdf": [
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Figure 11. Overview of the TS geometries of the LER of TEA with the bonds shown in Scheme 3: (a) RBO opening, (b) $\mathrm{Si}_{\mathrm{SMI}} - \mathrm{O}_{\mathrm{surf}}$ bond disintegration, (c) C-O bond intersection, and (d) methoxy- $\mathrm{Si}_{\mathrm{SMI}}$ intersection. The relevant $\mathrm{Si}_{\mathrm{... | train/atomic-layer-deposition/simulation-usecase/30/figure_11 | atomic-layer-deposition/simulation-usecase/30/figure_11 | molecular-structure-diagram | train | [
{
"panel_id": "a",
"label": "molecular structure diagram"
},
{
"panel_id": "b",
"label": "molecular structure diagram"
},
{
"panel_id": "c",
"label": "molecular structure diagram"
},
{
"panel_id": "d",
"label": "molecular structure diagram"
}
] | [{"panel_id":"a","text":"Transition state geometry for RBO opening reaction with TEA, showing the Al precursor attacking the strained SiβOβSi bridge oxygen."},{"panel_id":"b","text":"Transition state geometry for Si_SMIβO_surf bond disintegration, showing TEA attacking the bond connecting the SMI silicon to the surface... | [{"panel_id":"a","text":""},{"panel_id":"b","text":""},{"panel_id":"c","text":""},{"panel_id":"d","text":""}] | [{"panel_id":"a","items":[{"question_type":"Structure-Property","questions":"","answer_type":"Factoid","answer":"The lighter blue silicon atom is Si_SMI: the silicon atom from the TMPS inhibitor molecule, as distinguished from the darker blue surface silicon atoms."},{"question_type":"Application/Performance","question... | [
{
"panel_id": "a",
"x": 10,
"y": 10,
"width": 309,
"height": 290
},
{
"panel_id": "b",
"x": 348,
"y": 13,
"width": 313,
"height": 282
},
{
"panel_id": "c",
"x": 8,
"y": 317,
"width": 314,
"height": 277
},
{
"panel_id": "d",
"x": 345,
... | icdar2026-competition-data/train/atomic-layer-deposition/simulation-usecase/30/images/figure_11.jpg | {
"source_annotation": "icdar2026-competition-data/train/atomic-layer-deposition/simulation-usecase/30/images/figure_11.json",
"source_content": "icdar2026-competition-data/train/atomic-layer-deposition/simulation-usecase/30/content.json",
"source_pdf": [
"icdar2026-competition-data/train/atomic-layer-deposit... | 663 | 600 | jpeg | 4922d268ea7e331f00fc6a3322a9d97536d32578700b7333759363b8e0fc075b | CC BY 4.0 | source_publisher_rights_reserved | non_commercial_research_use_only | 1.0.0 | |
Figure 13. Reactions within the SMI blocking layer. (a and b) Crosslinking reaction of two adjacent SMIs within the A.1-O:13/56/2/4 configuration in side view for the initial and final states, respectively, of the reaction. (c and d) LER at the cross-linking oxygen with TEA with the initial and final states, respective... | train/atomic-layer-deposition/simulation-usecase/30/figure_13 | atomic-layer-deposition/simulation-usecase/30/figure_13 | molecular-structure-diagram | train | [
{
"panel_id": "a",
"label": "molecular structure diagram"
},
{
"panel_id": "b",
"label": "molecular structure diagram"
},
{
"panel_id": "c",
"label": "molecular structure diagram"
},
{
"panel_id": "d",
"label": "molecular structure diagram"
}
] | [{"panel_id":"a","text":"Initial state of the cross-linking reaction showing two adjacent SMIs within the A.1-O:13/56/2/4 blocking layer configuration (3.4 SMI/nmΒ²). The two SMIs each bear a hydroxyl group (formed from methoxy hydrolysis during water pulse) positioned to undergo a condensation reaction."},{"panel_id":"... | [{"panel_id":"a","text":""},{"panel_id":"b","text":""},{"panel_id":"c","text":""},{"panel_id":"d","text":""}] | [{"panel_id":"a","items":[{"question_type":"Process-Oriented","questions":"","answer_type":"Paragraph","answer":"Cross-linking is an equilibrium reaction dependent on water concentration. During a water pulse, high water concentration shifts the equilibrium toward the reactants (separate hydroxyl-bearing SMIs), breakin... | [
{
"panel_id": "a",
"x": 14,
"y": 16,
"width": 312,
"height": 275
},
{
"panel_id": "b",
"x": 357,
"y": 14,
"width": 308,
"height": 282
},
{
"panel_id": "c",
"x": 11,
"y": 323,
"width": 315,
"height": 279
},
{
"panel_id": "d",
"x": 357,
... | icdar2026-competition-data/train/atomic-layer-deposition/simulation-usecase/30/images/figure_13.jpg | {
"source_annotation": "icdar2026-competition-data/train/atomic-layer-deposition/simulation-usecase/30/images/figure_13.json",
"source_content": "icdar2026-competition-data/train/atomic-layer-deposition/simulation-usecase/30/content.json",
"source_pdf": [
"icdar2026-competition-data/train/atomic-layer-deposit... | 669 | 606 | jpeg | 0d8e1987be8536cdebee13978dadf1202826d9cb441dac1a7502cbda3b677358 | CC BY 4.0 | source_publisher_rights_reserved | non_commercial_research_use_only | 1.0.0 | |
Figure 2. Specific adsorption configurations for TMPS on $\mathrm{a - SiO_2}$ . Panels a and c depict the side and top views, respectively, of the A.2- O:245 configuration. The positions of the bonding silanols are marked, as well as the free $\mathrm{Si - OH}$ (O6) and the RBO species. Panels b and d depict the sid... | train/atomic-layer-deposition/simulation-usecase/30/figure_2 | atomic-layer-deposition/simulation-usecase/30/figure_2 | molecular-structure-diagram | train | [
{
"panel_id": "a",
"label": "molecular structure diagram"
},
{
"panel_id": "b",
"label": "molecular structure diagram"
},
{
"panel_id": "c",
"label": "molecular structure diagram"
},
{
"panel_id": "d",
"label": "molecular structure diagram"
}
] | [{"panel_id":"a","text":"Side view of the A.2-O:245 configuration showing a triply bonded (TB) TMPS molecule attached to silanol positions O2, O4, and O5 on the A.2 amorphous silica surface. The free silanol at O6 and the reactive bridge oxygen (RBO) species are labeled. The TB configuration requires significant framew... | [{"panel_id":"a","text":""},{"panel_id":"b","text":""},{"panel_id":"c","text":""},{"panel_id":"d","text":""}] | [{"panel_id":"d","items":[{"question_type":"Application/Performance","questions":"","answer_type":"Paragraph","answer":"The A.1-O:123/56/4 configuration provides superior coverage because it blocks all six surface silanols using three SMIs in a combination of TB, DB, and SB bonding modes. In contrast, A.2-O:245 leaves ... | [
{
"panel_id": "a",
"x": 9,
"y": 5,
"width": 325,
"height": 331
},
{
"panel_id": "b",
"x": 340,
"y": 2,
"width": 320,
"height": 329
},
{
"panel_id": "c",
"x": 3,
"y": 342,
"width": 327,
"height": 348
},
{
"panel_id": "d",
"x": 342,
"... | icdar2026-competition-data/train/atomic-layer-deposition/simulation-usecase/30/images/figure_2.jpg | {
"source_annotation": "icdar2026-competition-data/train/atomic-layer-deposition/simulation-usecase/30/images/figure_2.json",
"source_content": "icdar2026-competition-data/train/atomic-layer-deposition/simulation-usecase/30/content.json",
"source_pdf": [
"icdar2026-competition-data/train/atomic-layer-depositi... | 663 | 698 | jpeg | 509e35069b95fc3e9a4474b89d9bcb884dd95cc0e5231875849b85b860a6ed3a | CC BY 4.0 | source_publisher_rights_reserved | non_commercial_research_use_only | 1.0.0 | |
Figure 5. TMPS reacting with the RBO species on A.2. (a) The initial (PS) and (b) final (SB SMI and methoxy group) state of the reaction are shown. Adsorption, activation, and reaction energies $\left(\Delta E_{\mathrm{ads}}, \Delta E_{\mathrm{A}},\right.$ and $\left.\Delta E_{\mathrm{R}},\right.$ respectively) in ... | train/atomic-layer-deposition/simulation-usecase/30/figure_5 | atomic-layer-deposition/simulation-usecase/30/figure_5 | molecular-structure-diagram | train | [
{
"panel_id": "a",
"label": "molecular structure diagram"
},
{
"panel_id": "b",
"label": "molecular structure diagram"
}
] | [{"panel_id":"a","text":"Initial precursor state (PS) showing TMPS adsorbed near the reactive bridge oxygen (RBO) on the A.2 amorphous silica surface. The adsorption is strongly exothermic (ΞE_ads = -100 kJ/mol), with dispersion interactions contributing -65 kJ/mol. The RBO is the strained Si-O-Si bridge visible in the... | [{"panel_id":"a","text":""},{"panel_id":"b","text":""}] | [{"panel_id":"a","items":[{"question_type":"Process-Oriented","questions":"","answer_type":"Paragraph","answer":"Although this reaction removes the highly reactive RBO and forms an SB-SMI, it also creates a methoxy group bonded directly to a surface silicon atom. During the first water pulse, this methoxy group undergo... | [
{
"panel_id": "a",
"x": 7,
"y": 12,
"width": 317,
"height": 266
},
{
"panel_id": "b",
"x": 358,
"y": 11,
"width": 311,
"height": 268
}
] | icdar2026-competition-data/train/atomic-layer-deposition/simulation-usecase/30/images/figure_5.jpg | {
"source_annotation": "icdar2026-competition-data/train/atomic-layer-deposition/simulation-usecase/30/images/figure_5.json",
"source_content": "icdar2026-competition-data/train/atomic-layer-deposition/simulation-usecase/30/content.json",
"source_pdf": [
"icdar2026-competition-data/train/atomic-layer-depositi... | 670 | 280 | jpeg | c13eea895c9285a63b33ccc7fb8271eceabd7fa3bf5887b5ca901238b6259e16 | CC BY 4.0 | source_publisher_rights_reserved | non_commercial_research_use_only | 1.0.0 | |
Figure 7. Top view of the SLM. The blue ellipsoid marks the SMI at position O2 chosen as fragment in the pEDA. Double-pointed arrows indicate the SMI's interactions with the surrounding SMIs within the SLM. | train/atomic-layer-deposition/simulation-usecase/30/figure_7 | atomic-layer-deposition/simulation-usecase/30/figure_7 | molecular-structure-diagram | train | [
{
"panel_id": "a",
"label": "molecular structure diagram"
}
] | [{"panel_id":"a","text":"Top view of the SMI Layer Model (SLM) used for pEDA calculations to quantify inter-SMI interactions. The central SMI at position O2 (marked by blue ellipse) is selected as the fragment, and the double-pointed arrows indicate its interactions with neighboring SMIs in the layer. Each SMI shows th... | [{"panel_id":"a","text":""}] | [{"panel_id":"a","items":[{"question_type":"Process-Oriented","questions":"","answer_type":"Factoid","answer":"Position O2 was chosen because the SMI there adopts a singly bonded (SB) configuration in all full coverage models studied, ensuring consistent comparison across different SMI layer densities with the same num... | [
{
"panel_id": "a",
"x": 4,
"y": 3,
"width": 604,
"height": 572
}
] | icdar2026-competition-data/train/atomic-layer-deposition/simulation-usecase/30/images/figure_7.jpg | {
"source_annotation": "icdar2026-competition-data/train/atomic-layer-deposition/simulation-usecase/30/images/figure_7.json",
"source_content": "icdar2026-competition-data/train/atomic-layer-deposition/simulation-usecase/30/content.json",
"source_pdf": [
"icdar2026-competition-data/train/atomic-layer-depositi... | 611 | 578 | jpeg | 85bc02a6a8e914ff574021f0eca7cbb455532e24e08164f11132c4dffd29ba26 | CC BY 4.0 | source_publisher_rights_reserved | non_commercial_research_use_only | 1.0.0 |
End of preview. Expand in Data Studio
ALD-E-ImageMiner
ALD-E-ImageMiner is a benchmark package for scientific figure understanding in atomic layer deposition and atomic layer etching literature. This Hugging Face export is organized for ImageFolder loading while preserving the repository's source split membership and panel-level annotations.
ποΈ Source Data Summary
This package was generated from the sciknoworg/ALD-E-ImageMiner GitHub repository, using icdar2026-competition-data, and contains 1951 full-figure image records.
| Hugging Face split | Source split | Records |
|---|---|---|
| train | train | 1170 |
| validation | dev | 201 |
| test | test/gold_standard_test_set | 580 |
The source trial, test/blind_test_set, and test/submission_guidelines directories are not included.
π§ Subsets And Splits
Each Hugging Face subset/config is derived from the source classification annotation. When a full figure contains multiple panel classifications, this package uses the first classification label in source JSON order as the subset assignment and keeps the complete panel classification list in the classification column.
Available subsets (37):
3d-scatter-plot, apparatus-diagram, area-chart, band-diagram, bar-chart, box-plot, chromaticity-diagram, conceptual-diagram, contour-heatmap, device-structure-diagram, formula, grouped-bar-chart, heatmap, image-panel, line-chart, molecular-structure-diagram, multi-axis-chart, multi-spectra-chart, multiple-line-chart, multiple-scatter-plot, network-diagram, periodic-table-map, phase-diagram, pie-chart, polar-chart-rose-chart, process-flow-diagram, process-timing-diagram, reaction-energy-profile-diagram, reaction-scheme, scatter-plot, spectra-chart, stacked-bar-chart, stacked-spectra-chart, table, timeline-chart, unknown, workflow-diagram
The source dev split is exposed as the Hugging Face validation split.
π§Ύ Schema
| Column | Description |
|---|---|
file_name |
Relative path to the copied image file. This is first so ImageFolder renders the image column. |
caption |
Caption extracted from the source content.json when available. |
id |
Stable package identifier using the Hugging Face split and source sample_id. |
sample_id |
Original source sample_id. |
subset |
Lowercase kebab-case subset chosen from the first source classification label. |
split |
Hugging Face split: train, validation, or test. |
classification |
All source panel classifications as a list of panel_id/label structs. |
summarization, data_extraction, vqa |
Source task annotations preserved as JSON strings containing stable panel lists. Empty lists indicate that the source record did not provide that task annotation. |
bbox |
Source bounding boxes converted to a stable panel list. |
source |
Relative path to the source image in this repository. |
provenance |
Relative annotation/content/PDF paths and source navigation fields. |
width, height, image_format, image_sha256 |
Image properties computed from the copied source image. |
metadata_license, image_license, image_reuse_status |
Conservative reuse and licensing metadata. |
schema_version |
Metadata schema version, currently 1.0.0. |
π Usage
from datasets import load_dataset
dataset = load_dataset("SciKnowOrg/ALD-E-ImageMiner", "molecular-structure-diagram")
train = dataset["train"]
For a local checkout of this generated package:
from datasets import load_dataset
dataset = load_dataset("imagefolder", data_dir="hf/dataset/subsets/molecular-structure-diagram")
βοΈ License And Reuse
This package is marked as mixed-rights-non-commercial because the figure images come from many scientific articles with article-specific reuse terms, and this release is intended for non-commercial research, benchmarking, and evaluation use.
Dataset annotations and generated metadata are released under CC BY 4.0 unless a more specific file-level notice says otherwise. For images, the reuse granularity is record/image-level rather than corpus-level: each extracted figure image and source-derived paper field follows the rights and reuse terms of its corresponding source article. This package does not grant commercial reuse rights for the images or source-paper content.
The per-record license fields use conservative values: metadata_license is CC BY 4.0, image_license is source_publisher_rights_reserved, and image_reuse_status is non_commercial_research_use_only. Check the LICENSE, source, and provenance fields before reusing or redistributing any image.
π Citation
The vision working paper for this project is pre-released on Zenodo. Please cite this paper if you find the project useful:
@misc{d_souza_2025_17130928,
author = {D'Souza, Jennifer},
title = {A Pathway to General-Purpose Scientific AI:
Multimodal Comprehension of Scientific Images},
month = sep,
year = 2025,
publisher = {Zenodo},
doi = {10.5281/zenodo.17130928},
url = {https://doi.org/10.5281/zenodo.17130928},
}
This benchmark dataset was used as the ICDAR 2026 Competition on Information Extraction from Atomic Layer Deposition/Etching (ALD/E) Scientific Figures, organized as part of the ICDAR 2026 competitions. Please cite the competition report when referring to the ALD/E-ImageMiner benchmark, dataset, competition, or associated information-extraction tasks:
@article{ahmed2026icdar,
title = {ICDAR 2026 Competition on Information Extraction from
Atomic Layer Deposition/Etching (ALD/E) Scientific Figures},
author = {Ahmed, Fahad and Auer, S{\"o}ren and D'Souza, Jennifer},
journal = {arXiv preprint arXiv:2607.26848},
year = {2026},
url = {https://arxiv.org/abs/2607.26848}
}
β Acknowledgements
The development of the expert-annotated ALD/E-ImageMiner benchmark resource was funded by the NFDI4DataScience initiative, funded by the German Research Foundation (DFG, Grant ID: 460234259) under the Speedboat Annotation Project funding scheme.
This research endeavor is conducted in the context of the AI-Aware Pathways to Sustainable Semiconductor Process and Manufacturing Technologies (AWASES) initiative (Mackus et al., 2024), funded by Merck and Intel, with collaboration between Eindhoven University, Leibniz University Hannover's L3S Research Centre, and University of Warwick. AWASES hosts three fully funded PhD positions and supports advances in generative AI, multimodal models, and FAIR scientific knowledge graph construction.
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