Predicted Material Properties Repository and Database (CrystalDFT)

A database of computationally predicted organic material properties


Welcome to the CrystalDFT 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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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. Our CrystalDFT work is published with the full methodology and discussion is now available for citation if you choose to use this database for your research. You can access it using the following link: https://onlinelibrary.wiley.com/doi/10.1002/anie.202501232.
"High-throughput computational screening of small, molecular crystals for sustainable piezoelectric materials"
Angew. Chem. Int. Ed. 2025, e202501232.

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Predicted Dielectric Constant: ε ≤ 5
Predicted Dielectric Constant: ε > 5
ID Crystal Image COD ID Piezoelectric Stress [C/m2] / Strain Constants [pC/N] Elastic Constants [GPa]
edij ed_1 ed_2 ed_3 ed_4 ed_5 ed_6 cij c_1 c_2 c_3 c_4 c_5 c_6
526
Crystal Name: 1-(3-nitro-1H-1,2,4-triazol-5-on-4-yl)-2-nitrazapropane     Chemical Formula: C4H6N6O5     H-M Space Group: P21


HD View  3D View  Crystal Details
7055518		 e1_ 0 0 0 0.06 0 0.05 c1_ 13.81 10.2 10.96 0 0.66 0
e2_ -0.06 -0.13 -0.03 0 -0.02 0 c2_ 10.2 11.63 11.64 0 -1.76 0
e3_ 0 0 0 -0.1 0 0.02 c3_ 10.96 11.64 19.42 0 2.35 0
d1_ 0 0 0 6.51 0 4.96 c4_ 0 0 0 7.82 0 2.26
d2_ 13.53 -44.76 19.69 0 -14.99 0 c5_ 0.66 -1.76 2.35 0 10.53 0
d3_ 0 0 0 -14.51 0 6.42 c6_ 0 0 0 2.26 0 8.05
527
Crystal Name: zeta-glycine-d5     Chemical Formula: C2D5NO2     H-M Space Group: P1


HD View  3D View  Crystal Details
1546928		 e1_ -0.32 -0.02 0.1 -0.03 0.37 0.14 c1_ 79.77 16.54 26.05 -0.34 -7.46 1.2
e2_ 0.02 -0.12 0.1 -0.01 0.03 0.08 c2_ 16.54 34.76 20.35 -1.87 -4.84 2
e3_ 0.06 0.05 0.64 -0.01 -0.26 -0.02 c3_ 26.05 20.35 74.15 -2.74 -13.82 0.63
d1_ -4.33 -0.58 6.99 -1.74 22.32 17.47 c4_ -0.34 -1.87 -2.74 10.2 0.9 -0.84
d2_ 0.42 -6.03 3.13 -0.33 2.15 13.31 c5_ -7.46 -4.84 -13.82 0.9 18.57 0.91
d3_ -2.25 -3.78 8.82 1.27 -9.14 -0.34 c6_ 1.2 2 0.63 -0.84 0.91 6.83
528
Crystal Name:      Chemical Formula: C6N6     H-M Space Group: P21


HD View  3D View  Crystal Details
7232397		 e1_ 0 0 0 -0.03 0 -0.01 c1_ 7.9 6.58 7.42 0 0.5 0
e2_ 0.03 0.02 0 0 -0.02 0 c2_ 6.58 11.12 7.99 0 0.98 0
e3_ 0 0 0 0.01 0 0 c3_ 7.42 7.99 11.64 0 -0.16 0
d1_ 0 0 0 -5.58 0 -1.3 c4_ 0 0 0 4.58 0 0.88
d2_ 8.25 2.46 -6.98 0 -7.45 0 c5_ 0.5 0.98 -0.16 0 3.5 0
d3_ -0.01 0 0 2.18 0 0.45 c6_ 0 0 0 0.88 0 3.19
529
Crystal Name: 2-[(1R*,4R*)-1,4-dihydroxycyclohexyl]acetic acid     Chemical Formula: C8H14O4     H-M Space Group: P1


HD View  3D View  Crystal Details
2229673		 e1_ -0.05 0.04 0.14 -0.07 0.02 0.02 c1_ 22.32 9.98 10.54 0.35 1.05 -0.12
e2_ 0 0.11 0.22 0.01 0 0.03 c2_ 9.98 24.78 19.03 3.33 4.28 2.46
e3_ 0 -0.03 -0.05 -0.04 -0.02 -0.03 c3_ 10.54 19.03 38.31 4.36 1.9 6.04
d1_ -5.13 -1.23 7.4 -16.13 8.48 -1.52 c4_ 0.35 3.33 4.36 6.99 1.94 1.14
d2_ -3.61 1.07 7.05 -3.05 -0.38 -2.26 c5_ 1.05 4.28 1.9 1.94 5.29 0.81
d3_ 0.35 -0.08 -0.28 -4.26 -1.1 -4.12 c6_ -0.12 2.46 6.04 1.14 0.81 6.47
530
Crystal Name: Theoretical Structure*     Chemical Formula: NA*     H-M Space Group: P1


HD View  3D View  Crystal Details
7201226		 e1_ 0 0 0 0 0 0.16 c1_ 275.5 109.37 -2.46 0.09 0.03 -0.4
e2_ 0.17 -0.16 0 0 0 0 c2_ 109.37 275.69 -2.46 0.26 -0.06 -0.58
e3_ -0.07 -0.07 -0.03 0 0 0 c3_ -2.46 -2.46 20.83 0.05 0.06 0.05
d1_ 0 0 0.04 0.84 -20.72 1.78 c4_ 0.09 0.26 0.05 0.99 0.07 0.12
d2_ 1 -0.99 0.03 3.62 0.67 0.01 c5_ 0.03 -0.06 0.06 0.07 -0.17 -0.53
d3_ -0.2 -0.2 -1.35 3.27 3.75 0.02 c6_ -0.4 -0.58 0.05 0.12 -0.53 81.15
531
Crystal Name: [1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-6-ol     Chemical Formula: C3H2N6O     H-M Space Group: Cc


HD View  3D View  Crystal Details
7060602		 e1_ 0.52 0 0.34 0 -0.47 0 c1_ 66.08 11.53 22.44 0 -22.4 0
e2_ 0 0 0 -0.04 0 -0.05 c2_ 11.53 20.97 12.23 0 2.16 0
e3_ -0.27 -0.04 -0.17 0 0.13 0 c3_ 22.44 12.23 21.34 0 -6.73 0
d1_ -8.56 -0.14 14.5 0 -34 0 c4_ 0 0 0 9.8 0 3.07
d2_ 0 0 0 -2.18 0 -5.69 c5_ -22.4 2.16 -6.73 0 16.72 0
d3_ -0.51 2.22 -7.53 0 3.91 0 c6_ 0 0 0 3.07 0 7
532
Crystal Name: Benzimidazolium 3,5-dicarboxybenzoate trihydrate     Chemical Formula: C16H18N2O9     H-M Space Group: P1


HD View  3D View  Crystal Details
2226600		 e1_ 0.02 0.02 0.05 0 0.01 -0.02 c1_ 20.19 8.26 9.63 0.08 0.32 -1.76
e2_ 0 -0.16 0.05 0.01 -0.01 0.05 c2_ 8.26 31.64 11 -4.55 2.81 -7.25
e3_ -0.01 -0.03 0.23 -0.01 0.01 -0.02 c3_ 9.63 11 58.91 -3.17 -0.04 -0.63
d1_ 0.44 -1.4 1.02 2.24 4.96 -5.9 c4_ 0.08 -4.55 -3.17 11.94 -4.1 1.75
d2_ 1.62 -5.29 1.44 -2.39 -2.56 3.21 c5_ 0.32 2.81 -0.04 -4.1 3.06 -0.57
d3_ -1.85 -5.47 5.33 4.82 13.96 -11.3 c6_ -1.76 -7.25 -0.63 1.75 -0.57 5.62
533
Crystal Name: Croconic Acid Doped Glycine Single Crystals     Chemical Formula: C2H5NO2     H-M Space Group: P31


HD View  3D View  Crystal Details
1567735		 e1_ 0.07 -0.07 0 -0.08 -0.1 -0.03 c1_ 37.31 22.06 19.44 1.52 -0.97 0
e2_ -0.03 0.03 0 -0.1 0.08 -0.07 c2_ 22.06 37.31 19.44 -1.52 0.97 0
e3_ 0.02 0.02 -0.82 0 0 0 c3_ 19.44 19.44 83.46 0 0 0
d1_ 4.74 -4.74 0 -5.97 -5.6 -1.76 c4_ 1.52 -1.52 0 15.52 0 0.97
d2_ -0.88 0.88 0 -5.6 5.97 -9.47 c5_ -0.97 0.97 0 0 15.52 1.52
d3_ 4.28 4.28 -11.81 0 0 0 c6_ 0 0 0 0.97 1.52 7.63
534
Crystal Name: (R)-3-Methyl-3-phenylpyrrolidine-2,5-dione     Chemical Formula: C11H11NO2     H-M Space Group: P21


HD View  3D View  Crystal Details
4511394		 e1_ 0 0 0 -0.03 0 0 c1_ 20.5 11.4 12.25 0 -3.97 0
e2_ 0.04 -0.04 -0.03 0 -0.04 0 c2_ 11.4 19.36 12.1 0 -2.49 0
e3_ 0 0 0 -0.03 0 -0.01 c3_ 12.25 12.1 19 0 0.9 0
d1_ 0 0 0 -5.56 0 -1.49 c4_ 0 0 0 5.35 0 -1.62
d2_ 4.15 -4.83 -0.72 0 -4.62 0 c5_ -3.97 -2.49 0.9 0 8.52 0
d3_ 0 0 0 -6.51 0 -3.18 c6_ 0 0 0 -1.62 0 6.39
535
Crystal Name: 1-methyl-2-nitroimidazole     Chemical Formula: C4H5N3O2     H-M Space Group: P21


HD View  3D View  Crystal Details
8105201		 e1_ 0 0 0 0.01 0 0.03 c1_ 9.86 11.31 13.32 0 -3.22 0
e2_ 0.01 0.35 0.04 0 -0.04 0 c2_ 11.31 29.91 14.35 0 -5.41 0
e3_ 0 0 0 -0.03 0 0.05 c3_ 13.32 14.35 15.13 0 -4.26 0
d1_ 0 0 0 9.93 0 13.04 c4_ 0 0 0 5.19 0 -2.97
d2_ 3.91 18.9 -18.56 0 -0.36 0 c5_ -3.22 -5.41 -4.26 0 6.98 0
d3_ 0 0 0 -0.05 0 10.9 c6_ 0 0 0 -2.97 0 4.32
536
Crystal Name: Compound 4a - Coprinastatin 1     Chemical Formula: C15H22O3     H-M Space Group: P1


HD View  3D View  Crystal Details
1502819		 e1_ 0.02 0 -0.01 0 0 0.04 c1_ 19.53 7.71 8.18 -0.34 -2.79 -1.57
e2_ 0.01 0.08 0.09 -0.05 -0.01 0.03 c2_ 7.71 20.87 12.54 -3.27 0.47 -0.2
e3_ 0.01 -0.01 0.01 0.01 0.01 0.01 c3_ 8.18 12.54 27.28 -4.53 -2.21 1.33
d1_ 1.89 -0.01 -1.58 -2.29 0.11 5.67 c4_ -0.34 -3.27 -4.53 6.42 -0.56 1.07
d2_ -1.48 2.58 0.87 -7.54 -4.27 3.57 c5_ -2.79 0.47 -2.21 -0.56 4.29 -0.55
d3_ 0.88 -1.28 0.95 1.22 2.63 0.67 c6_ -1.57 -0.2 1.33 1.07 -0.55 8.15
537
Crystal Name: 2-(2,2,5,5-Tetramethyl-1,3-dioxan-4-yl)-1,3-oxazole     Chemical Formula: C11H17NO3     H-M Space Group: P1


HD View  3D View  Crystal Details
4027001		 e1_ 0.09 0 -0.02 0 -0.05 0.02 c1_ 21.95 5.28 8.81 -1.91 -0.08 -0.48
e2_ 0.01 -0.07 0.02 0 0.03 0 c2_ 5.28 16.47 8.24 2.33 0.23 0.47
e3_ -0.01 0.02 -0.06 0.01 0.01 0.01 c3_ 8.81 8.24 22.93 0.57 3.77 -2.2
d1_ 4.55 -0.48 -1.13 -0.84 -7.88 -1.2 c4_ -1.91 2.33 0.57 7.65 -2.74 0.13
d2_ 2.11 -7.38 1.96 5.79 10.65 11.12 c5_ -0.08 0.23 3.77 -2.74 6.37 -2.49
d3_ 1.67 2.7 -5.19 3.98 7.69 4.99 c6_ -0.48 0.47 -2.2 0.13 -2.49 3.46
538
Crystal Name: (1R,2S,6S)-2-Hydroxy-3,6-dimethyl-5-oxocyclohex-3-en-1-yl (S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate     Chemical Formula: C18H24O6     H-M Space Group: P1


HD View  3D View  Crystal Details
7104548		 e1_ 0.08 -0.04 0.01 0.03 0.06 0.03 c1_ 19.33 9.73 9.03 -0.2 1.38 -0.41
e2_ 0.02 -0.02 -0.02 0.08 0.02 0.02 c2_ 9.73 25.16 7.27 1.44 1.17 -1.22
e3_ -0.01 -0.01 0.13 -0.04 0.04 -0.02 c3_ 9.03 7.27 33.59 -2.84 -0.82 -0.02
d1_ 4.75 -4.41 0.78 5.28 15.37 1.96 c4_ -0.2 1.44 -2.84 4.28 1.1 1.24
d2_ 2.58 -3.25 1.18 22.74 -2.13 -1.18 c5_ 1.38 1.17 -0.82 1.1 3.55 0.45
d3_ -3.48 -0.56 4.42 -10.48 16.39 -2.8 c6_ -0.41 -1.22 -0.02 1.24 0.45 6.58
539
Crystal Name: Acetonitrile     Chemical Formula: C2H3N1     H-M Space Group: Cmc21


HD View  3D View  Crystal Details
1504384		 e1_ 0 0 0 0 -0.15 0 c1_ 10.7 5.37 4.17 0 0 0
e2_ 0 0 0 -0.06 0 0 c2_ 5.37 13.42 7.95 0 0 0
e3_ -0.11 0.02 -0.01 0 0 0 c3_ 4.17 7.95 13.39 0 0 0
d1_ 0 0 0 0 -74.54 0 c4_ 0 0 0 7.75 0 0
d2_ 0 0 0 -7.1 0 0 c5_ 0 0 0 0 1.95 0
d3_ -14.11 7.62 -0.59 0 0 0 c6_ 0 0 0 0 0 3.18
540
Crystal Name: Graphite 2H     Chemical Formula: C     H-M Space Group: P63mc


HD View  3D View  Crystal Details
1200017		 e1_ 0 0 0 0 0 0 c1_ 1143.94 152.6 0.97 0 0 -0.32
e2_ 0 0 0 0 0 0 c2_ 152.6 1143.68 1.12 0 0 0.09
e3_ 0 0 0 0 0 0 c3_ 0.97 1.12 -14.73 0 0 0.13
d1_ 0 0 0 0 0 0 c4_ 0 0 0 -4.43 -5.18 0
d2_ 0 0 0 0 0 0 c5_ 0 0 0 -5.18 1.54 0
d3_ 0 0 0.03 0 0 0 c6_ -0.32 0.09 0.13 0 0 495.85
541
Crystal Name: cis-2,8-dihydroxypterocarpan     Chemical Formula: C17H16O4     H-M Space Group: P1


HD View  3D View  Crystal Details
7100432		 e1_ -0.04 0.03 0.06 0.03 0 0 c1_ 14.52 10.51 12.55 1.45 0.37 0.59
e2_ -0.02 -0.03 -0.02 0 0.02 -0.01 c2_ 10.51 17.99 11.64 -0.92 -0.14 0.7
e3_ -0.02 0.01 0.04 -0.02 0.02 -0.01 c3_ 12.55 11.64 18.25 2.14 -1.89 0.22
d1_ -18.65 6.24 11.43 15.13 7.68 -2.33 c4_ 1.45 -0.92 2.14 2.66 0.39 0.86
d2_ -1.27 -2.49 2.49 -2.12 6.68 -2.3 c5_ 0.37 -0.14 -1.89 0.39 3.73 0.69
d3_ -9.89 -4.13 15.23 -17.66 16.48 -0.77 c6_ 0.59 0.7 0.22 0.86 0.69 5.54
542
Crystal Name: (4S,5R,6S)-4,5,6-Trihydroxy-3-methylcyclohex-2-enone     Chemical Formula: C7H10O4     H-M Space Group: P21


HD View  3D View  Crystal Details
2242181		 e1_ 0 0 0 0.04 0 0.1 c1_ 35.31 25.25 13.87 0 -1.25 0
e2_ 0.17 0.23 0 0 0.04 0 c2_ 25.25 29.83 13.69 0 1.17 0
e3_ 0 0 0 0.06 0 -0.08 c3_ 13.87 13.69 25.99 0 -2.81 0
d1_ 0 0 0 4.7 0 5.04 c4_ 0 0 0 7.22 0 1.99
d2_ -0.68 10.44 -5.05 0 2.19 0 c5_ -1.25 1.17 -2.81 0 7.45 0
d3_ 0 0 0 10.36 0 -5.44 c6_ 0 0 0 1.99 0 18.85
543
Crystal Name: Urea     Chemical Formula: CO(NH2)2     H-M Space Group: P-421m


HD View  3D View  Crystal Details
1008776		 e1_ 0 0 0 0.07 0 0 c1_ 13.41 13.46 11.67 0 0 0
e2_ 0 0 0 0 0.07 0 c2_ 13.46 13.41 11.67 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 11.67 11.67 73.41 0 0 0
d1_ 0 0 0 9.96 0 0 c4_ 0 0 0 7.5 0 0
d2_ 0 0 0 0 9.96 0 c5_ 0 0 0 0 7.5 0
d3_ 0 0 0 0 0 -1.6 c6_ 0 0 0 0 0 17.76
544
Crystal Name: Triazolium N,N'-dinitrourea     Chemical Formula: C3H5N7O5     H-M Space Group: P21


HD View  3D View  Crystal Details
7051805		 e1_ 0 0 0 -0.07 0 0.04 c1_ 18.28 14.26 13.32 0 0.55 0
e2_ 0.01 0.07 0.1 0 -0.05 0 c2_ 14.26 28.9 16.47 0 1.8 0
e3_ 0 0 0 0.04 0 -0.02 c3_ 13.32 16.47 47.4 0 -8.2 0
d1_ 0 0 0 -11.41 0 7.32 c4_ 0 0 0 9.94 0 6.13
d2_ -2.02 3.5 0.3 0 -6.5 0 c5_ 0.55 1.8 -8.2 0 8.08 0
d3_ 0 0 0 5.71 0 -3.4 c6_ 0 0 0 6.13 0 15.39
545
Crystal Name: Theoretical Structure*     Chemical Formula: NA*     H-M Space Group: P21


HD View  3D View  Crystal Details
7200097		 e1_ 0 0 0 -0.1 0 -0.08 c1_ 18.82 11.17 17.55 0 4.12 0
e2_ 0 -0.17 -0.01 0 -0.03 0 c2_ 11.17 20.08 8.97 0 0.37 0
e3_ 0 0 0 -0.14 0 -0.06 c3_ 17.55 8.97 38.53 0 6.89 0
d1_ 0 0 0 -9.72 0 -7.2 c4_ 0 0 0 8.48 0 2.72
d2_ 10.9 -14.32 -0.26 0 -9.4 0 c5_ 4.12 0.37 6.89 0 7.08 0
d3_ 0 0 0 -16.16 0 -2.61 c6_ 0 0 0 2.72 0 6.82
546
Crystal Name: 5-O-Acetyl-D-ribono-1,4-lactone     Chemical Formula: C7H10O6     H-M Space Group: P21


HD View  3D View  Crystal Details
2231990		 e1_ 0 0 0 -0.04 0 -0.05 c1_ 21.53 7.22 11.54 0 -0.52 0
e2_ 0 -0.12 0.05 0 0.01 0 c2_ 7.22 17.45 15.89 0 3.37 0
e3_ 0 0 0 -0.01 0 0 c3_ 11.54 15.89 18.85 0 5.36 0
d1_ 0 0 0 -2.43 0 -10.43 c4_ 0 0 0 9.27 0 1.68
d2_ -125.35 -211.63 351.31 0 -328.36 0 c5_ -0.52 3.37 5.36 0 3.74 0
d3_ 0 0 0 -1.06 0 1.33 c6_ 0 0 0 1.68 0 4.52
547
Crystal Name: graphene monoxide     Chemical Formula: C12O12     H-M Space Group: Cmm2


HD View  3D View  Crystal Details
1568394		 e1_ 0 0 0 0 -0.01 0 c1_ 69.74 11.43 -0.04 0 0 0
e2_ 0 0 0 0.01 0 0 c2_ 11.43 85.47 -0.14 0 0 0
e3_ 0.01 0 0 0 0 0 c3_ -0.04 -0.14 -0.05 0 0 0
d1_ 0 0 0 0 52.57 0 c4_ 0 0 0 -0.2 0 0
d2_ 0 0 0 -33.82 0 0 c5_ 0 0 0 0 -0.11 0
d3_ 0.1 -0.05 -48.63 0 0 0 c6_ 0 0 0 0 0 27.4
548
Crystal Name: Mannose Phenylhydrazone     Chemical Formula: C12H18N2O5     H-M Space Group: P1


HD View  3D View  Crystal Details
2005717		 e1_ 0.05 0.02 0.06 -0.02 0.03 -0.01 c1_ 53.75 14.43 14.3 0.38 0.62 3.98
e2_ 0.07 0.02 0.01 -0.03 -0.02 0.04 c2_ 14.43 29.93 10.94 -4.27 -2.65 7.83
e3_ 0.01 0.01 0.07 0 0.04 -0.01 c3_ 14.3 10.94 24.46 1.16 -0.83 -1.29
d1_ 0.21 -0.46 2.82 -3.25 4.67 -0.11 c4_ 0.38 -4.27 1.16 8.85 1.62 -2.32
d2_ 1.19 -2.06 1.13 -2.72 -2.17 4.74 c5_ 0.62 -2.65 -0.83 1.62 7.57 -1.83
d3_ -0.87 -0.88 4.32 -2.05 6.36 1.19 c6_ 3.98 7.83 -1.29 -2.32 -1.83 8.88
549
Crystal Name: Oxammite     Chemical Formula: C2H10N2O5     H-M Space Group: P21212


HD View  3D View  Crystal Details
9011125		 e1_ 0 0 0 -0.05 0 0 c1_ 61.99 26.97 22.24 0 0 0
e2_ 0 0 0 0 0.01 0 c2_ 26.97 63.64 26.59 0 0 0
e3_ 0 0 0 0 0 -0.06 c3_ 22.24 26.59 37.24 0 0 0
d1_ 0 0 0 -3.74 0 0 c4_ 0 0 0 12.23 0 0
d2_ 0 0 0 0 0.98 0 c5_ 0 0 0 0 12.11 0
d3_ 0 0 0 0 0 -3.47 c6_ 0 0 0 0 0 16.15
550
Crystal Name: urea     Chemical Formula: CH4N2O     H-M Space Group: P-421m


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1566512		 e1_ 0 0 0 0.06 0 0 c1_ 13.59 12.76 11.85 0 0 0
e2_ 0 0 0 0 0.06 0 c2_ 12.76 13.59 11.85 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 11.85 11.85 65.55 0 0 0
d1_ 0 0 0 7.96 0 0 c4_ 0 0 0 8.1 0 0
d2_ 0 0 0 0 7.96 0 c5_ 0 0 0 0 8.1 0
d3_ 0 0 0 0 0 -2 c6_ 0 0 0 0 0 17.33