Metal-Organic Frameworks Properties Repository for Integrated Mechanical and PiezoElectric Data
[ MOFPRIME ]


A Database of Metal-Organic Frameworks with DFT-derived Elastic and Piezoelectric Properties

Welcome to the MOFPRIME Database!


This is an ongoing open-access project that contains our group's DFT-calculated electromechanical properties of small biomolecular crystals, including small MOFs. We invite you to look through this database and pick crystals to grow and characterise for piezoelectric applications or mechanical testing. Are you a computational chemist? Download some cifs and let us know how your predicted values compare! Do you work with photosalient materials? Check out our in-silico stress-strain curves.

If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie. We also welcome feedback on the site's usability, as well as suggested/new functional crystal structures to be included in our ongoing materials screenings. A preprint with full methodology and discussion will be available to cite in the coming weeks if you choose to use this database for your research.
ID Crystal Image CSD ID
Piezoelectric Strain Constants [pC/N] Elastic Constants [GPa]
deij de_1 de_2 de_3 de_4 de_5 de_6 cij c_1 c_2 c_3 c_4 c_5 c_6
1
Crystal Name:      Chemical Formula: (C₅ H₅ Li₁ N₂ O₅)n     H-M Space Group: P 1


HD View  3D View  Crystal Details
SIMZOD02		 e1_ -0.17 -0.12 0.04 0.09 0.11 -0.13 c1_ 52.43 32.94 21.2 -1.96 -4.17 26.57
e2_ -0.15 -0.1 0.1 0.13 0.09 -0.13 c2_ 32.94 35.1 20.34 6.33 3.26 21.59
e3_ 0.23 0.25 0.3 0.17 0.09 0.17 c3_ 21.2 20.34 61.75 15.1 -9.07 5.81
d1_ 0.27 -6.61 5.1 -2 11.51 -1.28 c4_ -1.96 6.33 15.1 16.18 8.19 3.45
d2_ 3.06 -5.33 1.7 7.68 4.78 -5.06 c5_ -4.17 3.26 -9.07 8.19 16.97 1.43
d3_ 1.85 0.2 4.21 2.54 6.69 2.73 c6_ 26.57 21.59 5.81 3.45 1.43 27.74
2
Crystal Name:      Chemical Formula: (C₁ H₂ Cl₁ Hg₁ N₅)n     H-M Space Group: P 21


HD View  3D View  Crystal Details
EWAWEG01		 e1_ 0 0 0 0.04 0 0.03 c1_ 39.7 8.24 32.31 0 1.11 0
e2_ 0 -1.2 -0.55 0 0.08 0 c2_ 8.24 24.51 5.67 0 -1.53 0
e3_ 0 0 0 0.02 0 0 c3_ 32.31 5.67 223.01 0 -7.46 0
d1_ 0 0 0 262.2 0 113.47 c4_ 0 0 0 0.98 0 -1.91
d2_ 13.79 -53.15 -3.16 0 -2 0 c5_ 1.11 -1.53 -7.46 0 21.53 0
d3_ 0 0 0 83.54 0 34.71 c6_ 0 0 0 -1.91 0 4.67
3
Crystal Name:      Chemical Formula: (C₉ H₁₄ O₁ Sn₁)n     H-M Space Group: P 21


HD View  3D View  Crystal Details
JUWMET		 e1_ 0 0 0 -6.37 0 -0.18 c1_ -21.36 -26.08 -5.47 0 -19.8 0
e2_ -21.29 12.43 -63.14 0 -20.09 0 c2_ -26.08 15.95 4.39 0 -28.65 0
e3_ 0 0 0 -1.67 0 -2.29 c3_ -5.47 4.39 -2.91 0 -7.67 0
d1_ 0.01 0 0 481.7 -0.01 -340.61 c4_ 0 0 0 -28.39 0 -21.46
d2_ -27530.53 1864.67 6186.09 0 26608.13 0 c5_ -19.8 -28.65 -7.67 0 -17.45 0
d3_ 0.02 0 -0.01 2.17 -0.02 75.13 c6_ 0 0 0 -21.46 0 -29.81
4
Crystal Name:      Chemical Formula: (C₃ H₅ Li₁ O₃)n     H-M Space Group: P 21


HD View  3D View  Crystal Details
OFOJOL		 e1_ 0 0 0 -0.04 0 -0.01 c1_ 16.21 11.29 9.68 0 3.83 0
e2_ 0.02 0.08 0 0 -0.05 0 c2_ 11.29 58.92 7.46 0 1.93 0
e3_ 0 0 0 -0.03 0 0.02 c3_ 9.68 7.46 15.51 0 3.45 0
d1_ 0 0 0 -5.66 0 -1.95 c4_ 0 0 0 7.61 0 -3.2
d2_ 3.11 1.23 0.27 0 -13.46 0 c5_ 3.83 1.93 3.45 0 4.58 0
d3_ 0 0 0 -3.49 0 0.62 c6_ 0 0 0 -3.2 0 14.55
5
Crystal Name:      Chemical Formula: (C₆ H₈ Ag₁ N₃ O₂)n     H-M Space Group: P 21


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UMOTEW		 e1_ 0 0 0 -0.01 0 0.08 c1_ 46.2 13.96 33.86 0 -21.43 0
e2_ 0.11 0.02 0.05 0 0.04 0 c2_ 13.96 24.25 13.57 0 -3.55 0
e3_ 0 0 0 0.04 0 0.02 c3_ 33.86 13.57 89.87 0 -16.46 0
d1_ 0 0 0 0.86 0 32.6 c4_ 0 0 0 2.86 0 -0.31
d2_ 5.61 -1.47 -0.35 0 5.59 0 c5_ -21.43 -3.55 -16.46 0 26.81 0
d3_ 0 0 0 16.19 0 9.01 c6_ 0 0 0 -0.31 0 2.37
6
Crystal Name:      Chemical Formula: (C₁₁ H₁₆ N₂ O₆ Zn₁)n     H-M Space Group: P 1


HD View  3D View  Crystal Details
EMOTOQ		 e1_ 0.3 -0.06 -0.08 -0.01 0.03 -0.14 c1_ 40.13 21.83 26.13 2.8 1.34 6.11
e2_ -0.12 -0.01 0.02 0 -0.01 0.17 c2_ 21.83 31.53 21.93 5.12 4.68 5.84
e3_ -0.09 0.02 0.02 -0.05 -0.06 0.06 c3_ 26.13 21.93 108.14 16.94 20.27 5.1
d1_ 21.32 -10.33 -7.76 16.93 15.02 -31.34 c4_ 2.8 5.12 16.94 6.48 5.2 2.27
d2_ -10.31 0.87 4.72 -13.21 -9.08 32.9 c5_ 1.34 4.68 20.27 5.2 14.87 3.19
d3_ -9.17 4.75 5.51 -20.53 -8.84 16.95 c6_ 6.11 5.84 5.1 2.27 3.19 8.06
7
Crystal Name:      Chemical Formula: (C₁₂ H₃₂ Cl₈ Cu₁ Hg₃ N₄ O₆)n     H-M Space Group: P 1


HD View  3D View  Crystal Details
SEPCEW		 e1_ 0.12 0.25 0.21 -0.01 0.07 0.03 c1_ -163.88 -145.75 -161.8 7.04 15.59 4.93
e2_ -0.09 -0.05 0.15 -0.14 -0.06 0.02 c2_ -145.75 -128.05 -143.77 9.76 14.2 5.08
e3_ 0.06 0.17 0.21 -0.05 0.03 0.04 c3_ -161.8 -143.77 -157.7 5.77 16.9 4.81
d1_ 137.41 0.41 -117.41 42.1 250.21 -100.27 c4_ 7.04 9.76 5.77 -1.39 -0.94 0.14
d2_ 4257.86 -492.35 -3438.24 314.83 5024.84 -2214.77 c5_ 15.59 14.2 16.9 -0.94 -0.22 -0.03
d3_ 1673.24 -181.72 -1356.2 143.68 2031.07 -876.03 c6_ 4.93 5.08 4.81 0.14 -0.03 0.82
8
Crystal Name:      Chemical Formula: (C₅ H₅ Li₁ N₂ O₅)n     H-M Space Group: P 1


HD View  3D View  Crystal Details
SIMZOD		 e1_ 0.38 0.36 0.23 0.03 0.21 -0.38 c1_ 45.66 30.56 17.1 0.75 1.01 -24.98
e2_ -0.65 -0.55 0.55 0.21 -0.25 0.12 c2_ 30.56 28.64 21.99 9.69 0.56 -21.16
e3_ 0.05 0.34 0.24 0.21 -0.24 -0.05 c3_ 17.1 21.99 34.87 8.95 8.52 2.59
d1_ -32.08 27.56 19.05 -48.36 1.81 -28.44 c4_ 0.75 9.69 8.95 8.76 -3.23 -1.55
d2_ 48.7 115.06 -173.01 157.71 167.02 148.68 c5_ 1.01 0.56 8.52 -3.23 6.35 3.76
d3_ 35.28 -24.57 -32.89 100.73 45.58 14.94 c6_ -24.98 -21.16 2.59 -1.55 3.76 25.82
9
Crystal Name:      Chemical Formula: (C₅ H₁₁ F₃ N₁ O₂ Sb₁)n     H-M Space Group: P 21


HD View  3D View  Crystal Details
XAVBOM		 e1_ 0 0 0 -0.01 0 0.01 c1_ 41.79 11.11 10.67 0 -2.89 0
e2_ -0.41 -0.28 -0.08 0 -0.11 0 c2_ 11.11 25.89 7.78 0 -1.74 0
e3_ 0 0 0 0.01 0 -0.02 c3_ 10.67 7.78 11.51 0 -0.78 0
d1_ 0 0 0 -1.81 0 0.51 c4_ 0 0 0 4.86 0 -0.06
d2_ -10.22 -9.7 7.97 0 -15.22 0 c5_ -2.89 -1.74 -0.78 0 9.96 0
d3_ 0 0 0 1.48 0 -1.87 c6_ 0 0 0 -0.06 0 11.16
10
Crystal Name:      Chemical Formula: (C₁₄ H₁₀ Au₂ O₄ S₂)n     H-M Space Group: P 1


HD View  3D View  Crystal Details
NUJZUQ		 e1_ -0.12 -0.07 -0.01 0.03 0.05 -0.05 c1_ 16.75 16.74 16.85 3.14 1.84 3.07
e2_ -0.06 -0.12 -0.02 -0.01 -0.02 -0.07 c2_ 16.74 19.69 19.74 5.45 3.17 2.42
e3_ 0 -0.04 -0.03 -0.1 -0.1 -0.03 c3_ 16.85 19.74 46.19 16.78 6.71 -4.11
d1_ 2.63 -2.06 -13.57 27.07 19.66 -7.75 c4_ 3.14 5.45 16.78 7.51 1.79 -2.2
d2_ -9.75 -4.85 20.65 -38.3 -13.8 -5.49 c5_ 1.84 3.17 6.71 1.79 4.54 -0.25
d3_ 243.07 -137.73 -151.11 278.19 84.46 -81.36 c6_ 3.07 2.42 -4.11 -2.2 -0.25 5.24
11
Crystal Name:      Chemical Formula: (C₆ H₆ Ca₁ Cl₂ N₂ O₁)n     H-M Space Group: P n


HD View  3D View  Crystal Details
KOPBIC		 e1_ 0 -0.1 -0.02 0 0.01 0 c1_ 17.95 15.06 16.48 0 1.97 0
e2_ 0 0 0 -0.01 0 -0.01 c2_ 15.06 35.17 16.17 0 4.78 0
e3_ -0.03 -0.05 -0.05 0 -0.05 0 c3_ 16.48 16.17 27.92 0 -2.84 0
d1_ 2.96 -4.68 0.53 0 2.6 0 c4_ 0 0 0 7.65 0 4.39
d2_ 0 0 0 -0.73 0 -1.11 c5_ 1.97 4.78 -2.84 0 9.56 0
d3_ 2.46 0.05 -3.81 0 -6.59 0 c6_ 0 0 0 4.39 0 6.17
12
Crystal Name:      Chemical Formula: (C₄ H₁₀ O₈ Zn₁)n     H-M Space Group: P 1 1 21


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MALAZN01		 e1_ 0 0 0 -0.17 -0.15 0 c1_ -233.07 -48.7 55.97 0 0 9.02
e2_ 0 0 0 -0.27 -0.15 0 c2_ -48.7 12.43 26.17 0 0 4.69
e3_ 0.36 -0.03 -0.13 0 0 -0.04 c3_ 55.97 26.17 5.55 0 0 -0.78
d1_ 0 0 0 -4.37 40.52 -0.01 c4_ 0 0 0 2.64 -3.81 0
d2_ 0 0 0 -20.25 57.66 0 c5_ 0 0 0 -3.81 -3.99 0
d3_ -0.22 -5.18 2.05 0 0 -6.47 c6_ 9.02 4.69 -0.78 0 0 1.45
13
Crystal Name:      Chemical Formula: (C₂ H₅ Li₁ N₆ O₃)n     H-M Space Group: P 21


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MINQAC		 e1_ 0 0 0 -0.08 0 0.04 c1_ 35.61 8.58 11.52 0 -3.46 0
e2_ 0.01 0.08 0.03 0 -0.04 0 c2_ 8.58 62.84 22.62 0 0.5 0
e3_ 0 0 0 0.08 0 -0.02 c3_ 11.52 22.62 44.19 0 -9.34 0
d1_ 0 0 0 -2.22 0 4.12 c4_ 0 0 0 21.17 0 -7.84
d2_ -0.38 2.46 -2.74 0 -10.22 0 c5_ -3.46 0.5 -9.34 0 6.55 0
d3_ 0 0 0 4.69 0 2.24 c6_ 0 0 0 -7.84 0 6.14
14
Crystal Name:      Chemical Formula: (C₆ H₄ Cl₂ N₂ Ni₁)n     H-M Space Group: P 1 1 m


HD View  3D View  Crystal Details
LATKID		 e1_ 0.14 -0.14 -0.29 0 0 0 c1_ 232.72 9.06 23.77 0 0 -8.01
e2_ -0.32 0.04 0.32 0 0 -0.11 c2_ 9.06 28.73 9.03 0 0 -6.75
e3_ 0 0 0 0.1 -0.16 0 c3_ 23.77 9.03 41.72 0 0 -8.01
d1_ 2.33 10.19 3.38 0 0 72.31 c4_ 0 0 0 -12.86 0.27 0
d2_ -1.48 11.36 18.81 0 0 66.17 c5_ 0 0 0 0.27 -0.12 0
d3_ 0 0 0 19.12 1299.91 0 c6_ -8.01 -6.75 -8.01 0 0 1.55
15
Crystal Name:      Chemical Formula: (C₅ H₄ Cu₁ N₃ S₁)n     H-M Space Group: P 21


HD View  3D View  Crystal Details
ISUJEL		 e1_ 0 0 0 -0.06 0 -0.01 c1_ -47.49 -65.68 -54.49 0 -9.73 0
e2_ -0.01 0.33 0.05 0 0.01 0 c2_ -65.68 -12.09 -44.04 0 -8.86 0
e3_ 0 0 0 0.14 0 -0.05 c3_ -54.49 -44.04 -26.27 0 -12.2 0
d1_ 0 0 0 -8.64 0 -11.88 c4_ 0 0 0 8.71 0 -1.45
d2_ -2.93 6.06 -3.87 0 -4.24 0 c5_ -9.73 -8.86 -12.2 0 3.89 0
d3_ 0 0 0 12.36 0 -18.91 c6_ 0 0 0 -1.45 0 1.78
16
Crystal Name:      Chemical Formula: (C₇ H₄ F₃ Li₁ O₃)n     H-M Space Group: P 21


HD View  3D View  Crystal Details
BEMLAI		 e1_ 0 0 0 0.03 0 -0.03 c1_ 20.04 10.87 10.12 0 -1.2 0
e2_ -0.1 -0.29 -0.07 0 -0.01 0 c2_ 10.87 25.79 9 0 -2.74 0
e3_ 0 0 0 0.02 0 -0.06 c3_ 10.12 9 34.89 0 6.71 0
d1_ 0 0 0 3.07 0 -3.54 c4_ 0 0 0 8.27 0 -0.78
d2_ -0.54 -15.02 5.51 0 -17.95 0 c5_ -1.2 -2.74 6.71 0 5.16 0
d3_ 0 0 0 1.8 0 -8.75 c6_ 0 0 0 -0.78 0 6.86
17
Crystal Name:      Chemical Formula: (C₁₅ H₂₀ Cl₁ Cu₁ N₃ O₂ S₁)n     H-M Space Group: P 21


HD View  3D View  Crystal Details
IVAFUG		 e1_ 0 0 0 0.15 0 -0.52 c1_ 73.14 -34.17 -44.03 0 -15.4 0
e2_ -0.22 -0.39 -0.09 0 0.06 0 c2_ -34.17 67.21 -38.26 0 1.12 0
e3_ 0 0 0 -0.04 0 0.14 c3_ -44.03 -38.26 -44.34 0 0.17 0
d1_ 0 0 0 54.52 0 -10.89 c4_ 0 0 0 2.08 0 -3.42
d2_ 0.17 -3.19 4.62 0 8.84 0 c5_ -15.4 1.12 0.17 0 7.39 0
d3_ 0 0 0 -11.79 0 3.17 c6_ 0 0 0 -3.42 0 30.44
18
Crystal Name:      Chemical Formula: (C₄ H₁₀ Co₁ O₈)n     H-M Space Group: P 21


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COMALT		 e1_ 0 0 0 0.06 0 -0.13 c1_ 7.54 -2.44 3.32 0 -0.69 0
e2_ 0.02 0.17 0.22 0 -0.03 0 c2_ -2.44 39 -6.85 0 1.3 0
e3_ 0 0 0 0.07 0 -0.02 c3_ 3.32 -6.85 33.14 0 -10.33 0
d1_ 0 0 0 -378.38 0 665.76 c4_ 0 0 0 3.44 0 2.04
d2_ 0.55 6.26 16.59 0 27.74 0 c5_ -0.69 1.3 -10.33 0 4.65 0
d3_ 0 0 0 -127.67 0 248.09 c6_ 0 0 0 2.04 0 0.96
19
Crystal Name:      Chemical Formula: (C₇ H₇ N₁ O₃ S₁ Zn₁)n     H-M Space Group: P 21


HD View  3D View  Crystal Details
MUBHAS		 e1_ 0 0 0 -0.02 0 0.02 c1_ 9.29 11.9 10.15 0 5.12 0
e2_ -2.56 -1.15 -0.02 0 0.75 0 c2_ 11.9 8.7 12.1 0 2.53 0
e3_ 0 0 0 -0.02 0 -0.95 c3_ 10.15 12.1 30.72 0 1.74 0
d1_ 0 0 0 -3.56 0 4.88 c4_ 0 0 0 6.31 0 -0.22
d2_ 64.34 -631.31 201.03 0 452.43 0 c5_ 5.12 2.53 1.74 0 3.68 0
d3_ 0 0 0 -9.12 0 -195.35 c6_ 0 0 0 -0.22 0 4.87
20
Crystal Name:      Chemical Formula: (C₆ H₆ Cl₂ Cu₁ N₄)n     H-M Space Group: P 21


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KASRUS		 e1_ 0 0 0 0.04 0 0.06 c1_ 14.26 -1.68 9.01 0 3.34 0
e2_ -0.02 0.08 -0.12 0 0 0 c2_ -1.68 13.73 1.63 0 -0.85 0
e3_ 0 0 0 0 0 0 c3_ 9.01 1.63 69.95 0 19.84 0
d1_ 0 0 0 15.76 0 19.85 c4_ 0 0 0 3.67 0 -1.15
d2_ 0.58 6.4 -3.6 0 5.88 0 c5_ 3.34 -0.85 19.84 0 12.29 0
d3_ 0 0 0 0.34 0 -0.44 c6_ 0 0 0 -1.15 0 3.7
21
Crystal Name:      Chemical Formula: (C₃ H₅ N₂ O₄ Tl₁)n     H-M Space Group: P n


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TAKSAZ		 e1_ 0.16 0.05 0.24 0 0.03 0 c1_ 17.41 15.65 9.47 0 -1.04 0
e2_ 0 0 0 0.04 0 -0.11 c2_ 15.65 39.34 15.31 0 -2.47 0
e3_ 0.19 0.04 0.3 0 -0.07 0 c3_ 9.47 15.31 32.13 0 4.61 0
d1_ 10.05 -6.23 8.24 0 -6.25 0 c4_ 0 0 0 7.76 0 1.51
d2_ 0 0 0 7.93 0 -12.21 c5_ -1.04 -2.47 4.61 0 2.41 0
d3_ 4.71 -21.98 35.18 0 -117.38 0 c6_ 0 0 0 1.51 0 9.73
22
Crystal Name:      Chemical Formula: (C₄ H₇ Ag₁ O₇)n     H-M Space Group: P 21


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YELNUY		 e1_ 0 0 0 -0.12 0 -0.2 c1_ 33.85 17.25 27.31 0 -4.88 0
e2_ -0.29 0.19 -0.2 0 0.01 0 c2_ 17.25 19.72 15.41 0 -0.86 0
e3_ 0 0 0 -0.25 0 0.01 c3_ 27.31 15.41 70.62 0 -16.53 0
d1_ 0 0 0 120.84 0 -588.27 c4_ 0 0 0 5.59 0 1.35
d2_ -24.26 32.54 -2.43 0 -7.72 0 c5_ -4.88 -0.86 -16.53 0 15.11 0
d3_ 0 0 0 -106.41 0 256.33 c6_ 0 0 0 1.35 0 0.61
23
Crystal Name:      Chemical Formula: (C₃ H₁₂ Ca₂ N₂ O₁₄)n     H-M Space Group: P 1


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WEMTUG		 e1_ -0.12 -0.29 -0.7 0.63 -0.19 0.27 c1_ 3.61 5.94 5.44 0.21 2.28 0.14
e2_ 0.03 0.11 0.2 -0.16 0.06 -0.18 c2_ 5.94 10.45 8.12 -2.18 -1.34 1.24
e3_ -0.02 0.07 0 -0.04 -0.01 0 c3_ 5.44 8.12 17.4 -1.18 -3.83 0.53
d1_ -266.09 197.33 -36.52 -359.94 32.88 -979.47 c4_ 0.21 -2.18 -1.18 0.94 2.71 -1.35
d2_ 297.24 -229.57 20.82 89.45 43.75 664.58 c5_ 2.28 -1.34 -3.83 2.71 -0.92 -1.58
d3_ 88.73 -62.35 -2.21 -18.85 11.57 153.83 c6_ 0.14 1.24 0.53 -1.35 -1.58 0.36
24
Crystal Name:      Chemical Formula: (C₈ H₄ N₄ O₂ Zn₁)n     H-M Space Group: P c


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MOFTIL01		 e1_ -0.1 0.16 0.06 0 -0.05 0 c1_ 32.73 23.44 20.56 0 -6.53 0
e2_ 0 0 0 -0.01 0 0.1 c2_ 23.44 47.77 29.99 0 -11.88 0
e3_ 0 0.09 -0.06 0 0.04 0 c3_ 20.56 29.99 50.8 0 -12.44 0
d1_ -8.44 6.95 -0.11 0 -2.36 0 c4_ 0 0 0 16.57 0 -10.7
d2_ 0 0 0 4.5 0 8.11 c5_ -6.53 -11.88 -12.44 0 8.56 0
d3_ -1.09 6.07 -2.17 0 9.01 0 c6_ 0 0 0 -10.7 0 18.86
25
Crystal Name:      Chemical Formula: (C₈ H₁₆ Cu₁ N₂ O₄ S₂)n     H-M Space Group: P 21


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CIWLID10		 e1_ 0 0 0 1.81 0 -2.38 c1_ -212.97 -191.89 -160.05 0 52.61 0
e2_ -0.1 -0.04 -0.37 0 -0.19 0 c2_ -191.89 -167.62 -139.47 0 42.07 0
e3_ 0 0 0 0.39 0 -0.37 c3_ -160.05 -139.47 -115.61 0 35.98 0
d1_ 0 -0.03 0.03 -81.26 -0.01 -974.36 c4_ 0 0 0 7.19 0 -2.46
d2_ 72.15 176.1 -356.54 0 -152.25 0 c5_ 52.61 42.07 35.98 0 -9.45 0
d3_ 0 -0.01 0.01 9.11 0 -131.93 c6_ 0 0 0 -2.46 0 2.65






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