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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
451
Crystal Name: Cristobalite     Chemical Formula: CO2     H-M Space Group: P41212


HD View  3D View  Crystal Details
9015590		 e1_ 0 0 0 -0.16 0 0 c1_ 345.76 30.32 70.87 0 0 0
e2_ 0 0 0 0 0.16 0 c2_ 30.32 345.76 70.87 0 0 0
e3_ 0 0 0 0 0 0 c3_ 70.87 70.87 225.27 0 0 0
d1_ 0 0 0 -0.84 0 0 c4_ 0 0 0 192.78 0 0
d2_ 0 0 0 0 0.84 0 c5_ 0 0 0 0 192.78 0
d3_ 0 0 0 0 0 0 c6_ 0 0 0 0 0 92.93
452
Crystal Name: Hydrogen cyanide/copper(I) cyanide/diazobicyclooctane complex     Chemical Formula: C9H13Cu2N5     H-M Space Group: P63


HD View  3D View  Crystal Details
4321812		 e1_ 0 0 0 -0.1 0.04 0 c1_ 9.91 5.45 5.17 0 0 0.01
e2_ 0 0 0 -0.06 0 0 c2_ 5.45 7.61 16.87 0 0 -1.34
e3_ -0.05 0.15 -0.01 0 0 0 c3_ 5.17 16.87 2.92 0 0 0.55
d1_ 0 0 0 25.74 -94.9 0 c4_ 0 0 0 1.3 1.36 0
d2_ 0 0 0 0.19 -44.9 0 c5_ 0 0 0 1.36 -0.03 0
d3_ -12.59 1.43 12.36 0 0 -2.29 c6_ 0.01 -1.34 0.55 0 0 2.08
453
Crystal Name: urea     Chemical Formula: CH4N2O     H-M Space Group: P-421m


HD View  3D View  Crystal Details
1566519		 e1_ 0 0 0 0.07 0 0 c1_ 13.56 14.33 12.06 0 0 0
e2_ 0 0 0 0 0.07 0 c2_ 14.33 13.56 12.06 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 12.06 12.06 69.29 0 0 0
d1_ 0 0 0 9.38 0 0 c4_ 0 0 0 7.76 0 0
d2_ 0 0 0 0 9.38 0 c5_ 0 0 0 0 7.76 0
d3_ 0 0 0 0 0 -1.77 c6_ 0 0 0 0 0 18.18
454
Crystal Name: Carbon Dioxide     Chemical Formula: CO2     H-M Space Group: I-42d


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1517802		 e1_ 0 0 0 -0.38 0 0 c1_ 313.1 -14.41 123.7 0 0 0
e2_ 0 0 0 0 -0.38 0 c2_ -14.41 313.1 123.7 0 0 0
e3_ 0 0 0 0 0 0.18 c3_ 123.7 123.7 306.67 0 0 0
d1_ 0 0 0 -2.27 0 0 c4_ 0 0 0 166.19 0 0
d2_ 0 0 0 0 -2.27 0 c5_ 0 0 0 0 166.19 0
d3_ 0 0 0 0 0 1.67 c6_ 0 0 0 0 0 106.15
455
Crystal Name: 5-aminotetrazolium dinitramide     Chemical Formula: CH4N8O4     H-M Space Group: Pc


HD View  3D View  Crystal Details
7000350		 e1_ 0 -0.13 0.28 0 -0.08 0 c1_ 15.52 13.27 14.62 0 -3.08 0
e2_ 0 0 0 0.05 0 -0.14 c2_ 13.27 18.69 11.65 0 0.17 0
e3_ -0.03 -0.04 0.06 0 0.06 0 c3_ 14.62 11.65 49.5 0 -13.11 0
d1_ 9.96 -19.86 9.17 0 6.65 0 c4_ 0 0 0 6.58 0 0.23
d2_ 0 0 0 7.79 0 -12.82 c5_ -3.08 0.17 -13.11 0 10.5 0
d3_ -0.79 -5.21 6.03 0 12.85 0 c6_ 0 0 0 0.23 0 11.42
456
Crystal Name: (4-Oxo-2,3,4,5,6,7-hexahydro-1-benzofuran-2-yl)acetonitrile     Chemical Formula: C10H11N1O2     H-M Space Group: P21


HD View  3D View  Crystal Details
7152008		 e1_ 0 0 0 0.06 0 -0.05 c1_ 16.98 10.04 10.85 0 1.16 0
e2_ 0.01 -0.18 -0.09 0 0.02 0 c2_ 10.04 16.96 8 0 0.26 0
e3_ 0 0 0 -0.11 0 0.01 c3_ 10.85 8 15.2 0 3.06 0
d1_ 0 0 0 14.03 0 -5.77 c4_ 0 0 0 3.79 0 -1.33
d2_ 16.09 -15.45 -10.12 0 5.85 0 c5_ 1.16 0.26 3.06 0 6.96 0
d3_ 0 0 0 -30.35 0 -5.76 c6_ 0 0 0 -1.33 0 6.04
457
Crystal Name: 2,4-dihydroxy-7-methyl-7,8-dihydro-5H-dibenzo[c,g]oxecine-5,13(14H)-dione     Chemical Formula: C18H16O5     H-M Space Group: P1


HD View  3D View  Crystal Details
1546958		 e1_ -0.01 0 -0.01 0 0 0 c1_ 3.35 1.17 0.87 0.01 -0.27 -0.3
e2_ 0.01 0.02 0 0 0 -0.02 c2_ 1.17 4.93 0.52 0.19 -0.18 -1.35
e3_ -0.01 0 -0.01 -0.01 0 0 c3_ 0.87 0.52 1.72 0.22 -0.22 0.15
d1_ 6.79 -3.92 -17.62 133.69 47.29 -5.84 c4_ 0.01 0.19 0.22 -0.01 0.02 0.01
d2_ -8.84 0.17 22.06 -132.75 -34.73 -24.94 c5_ -0.27 -0.18 -0.22 0.02 -0.13 -0.02
d3_ 7.8 -0.98 -23 126.83 43.11 3.29 c6_ -0.3 -1.35 0.15 0.01 -0.02 0.85
458
Crystal Name: 4,4-Dimethyl-2,5,8,10-tetraoxatricyclodecane     Chemical Formula: C8H12O4     H-M Space Group: P21


HD View  3D View  Crystal Details
1519511		 e1_ 0 0 0 -0.04 0 -0.01 c1_ 27.75 8 10.14 0 -3.18 0
e2_ 0.05 -0.06 0 0 -0.03 0 c2_ 8 17.18 10.38 0 -2.23 0
e3_ 0 0 0 -0.06 0 -0.07 c3_ 10.14 10.38 20.74 0 -1.72 0
d1_ 0 0 0 -6.91 0 -6.46 c4_ 0 0 0 8.71 0 -2.58
d2_ 2.53 -6.13 1.51 0 -4.68 0 c5_ -3.18 -2.23 -1.72 0 7.53 0
d3_ 0 0 0 -13.45 0 -23.17 c6_ 0 0 0 -2.58 0 4.35
459
Crystal Name: 2,3-Dideoxy-D-erythro-hex-2-enono-1,5-lactone     Chemical Formula: C6H8O4     H-M Space Group: P21


HD View  3D View  Crystal Details
2003672		 e1_ 0 0 0 -0.07 0 -0.01 c1_ 45.28 16.14 15.14 0 -3.16 0
e2_ 0.18 0.11 0.06 0 -0.11 0 c2_ 16.14 20.66 10.42 0 -2 0
e3_ 0 0 0 0.06 0 -0.05 c3_ 15.14 10.42 38.57 0 -4.96 0
d1_ 0 0 0 -22.15 0 -10.8 c4_ 0 0 0 4.43 0 -2.34
d2_ 2.92 2.62 -1.66 0 -11.11 0 c5_ -3.16 -2 -4.96 0 9.23 0
d3_ 0 0 0 11.1 0 -5.1 c6_ 0 0 0 -2.34 0 5.44
460
Crystal Name: 5-amino-1H-1,2,4-triazol-4-ium 1'-hydroxy-1H,1'H-5,5'-bitetrazol-1-olate     Chemical Formula: C4H6N12O2     H-M Space Group: P21


HD View  3D View  Crystal Details
7229925		 e1_ 0 0 0 -0.04 0 0.07 c1_ 29.98 14.22 26.34 0 -15.99 0
e2_ 0.04 1.16 -0.06 0 0.11 0 c2_ 14.22 64.35 15.18 0 -9.4 0
e3_ 0 0 0 0.02 0 -0.01 c3_ 26.34 15.18 34.63 0 -20.2 0
d1_ 0 0 0 -3.04 0 13.77 c4_ 0 0 0 7.43 0 -0.95
d2_ 5.03 20.55 0.26 0 25.34 0 c5_ -15.99 -9.4 -20.2 0 15.42 0
d3_ 0 0 0 3.25 0 -0.71 c6_ 0 0 0 -0.95 0 4.56
461
Crystal Name: 2-Methylimidazole     Chemical Formula: C4H6N2     H-M Space Group: P212121


HD View  3D View  Crystal Details
1519948		 e1_ 0 0 0 0.01 0 0 c1_ 10.01 9.15 2.45 0 0 0
e2_ 0 0 0 0 0 0 c2_ 9.15 12.31 2.4 0 0 0
e3_ 0 0 0 0 0 0 c3_ 2.45 2.4 45.56 0 0 0
d1_ 0 0 0 6.06 0 0 c4_ 0 0 0 1.76 0 0
d2_ 0 0 0 0 -3.07 0 c5_ 0 0 0 0 1.05 0
d3_ 0 0 0 0 0 0.16 c6_ 0 0 0 0 0 7.89
462
Crystal Name: Ravatite     Chemical Formula: C7     H-M Space Group: P21


HD View  3D View  Crystal Details
9017320		 e1_ 0 0 0 0.26 0 0.09 c1_ 18.03 10.9 10.51 0 -2.91 0
e2_ -0.63 6.65 9.39 0 2.49 0 c2_ 10.9 512.2 37.73 0 3.43 0
e3_ 0 0 0 0.32 0 0.05 c3_ 10.51 37.73 -530.69 0 -119.83 0
d1_ 0 0 0 6.15 -0.02 -22.32 c4_ 0 0 0 79.11 0 10.21
d2_ -297.87 11.86 184.8 0 -919.08 0 c5_ -2.91 3.43 -119.83 0 -25.81 0
d3_ 0 0 0 4.37 0.01 -2.42 c6_ 0 0 0 10.21 0 -1.18
463
Crystal Name: R-(-)-2-methylpiperazine     Chemical Formula: C5H12N2     H-M Space Group: P21


HD View  3D View  Crystal Details
2105465		 e1_ 0 0 0 0.01 0 -0.01 c1_ 24.65 3.29 2.28 0 -0.44 0
e2_ -0.01 -0.01 -0.01 0 0 0 c2_ 3.29 17.38 1.67 0 -0.86 0
e3_ 0 0 0 0 0 -0.01 c3_ 2.28 1.67 18.93 0 0.04 0
d1_ 0 0 0 4.26 0 -0.68 c4_ 0 0 0 1.4 0 0.24
d2_ -0.13 -0.52 -0.35 0 -0.13 0 c5_ -0.44 -0.86 0.04 0 3.39 0
d3_ 0 0 0 -3.16 0 -0.5 c6_ 0 0 0 0.24 0 9.12
464
Crystal Name:      Chemical Formula: C16H15N3O6     H-M Space Group: P1


HD View  3D View  Crystal Details
2215635		 e1_ 0.1 0.08 0.01 0.02 0.03 0.08 c1_ 22.96 15.01 17.93 1.1 4.87 4.19
e2_ 0.06 0.1 0.04 -0.09 -0.07 0.06 c2_ 15.01 27.39 19.64 -6.08 -1.63 6.1
e3_ 0.11 -0.09 -0.01 0.12 0.11 0 c3_ 17.93 19.64 32.93 -5.42 5.52 4.33
d1_ 3.33 2.19 -3.94 4.24 1.44 12.79 c4_ 1.1 -6.08 -5.42 7.99 1.09 -2.04
d2_ 11 -9.93 0 -13.68 -18.82 14.89 c5_ 4.87 -1.63 5.52 1.09 8.23 1.97
d3_ 5.14 -2.45 -1.72 9.88 9.05 0.8 c6_ 4.19 6.1 4.33 -2.04 1.97 5.73
465
Crystal Name: Bis(imidazol-1-yl)methane     Chemical Formula: C7H8N4     H-M Space Group: P21212


HD View  3D View  Crystal Details
2208852		 e1_ 0 0 0 -0.02 0 0 c1_ 19.6 11.77 7.69 0 0 0
e2_ 0 0 0 0 0.08 0 c2_ 11.77 22.63 8.77 0 0 0
e3_ 0 0 0 0 0 -0.17 c3_ 7.69 8.77 10.41 0 0 0
d1_ 0 0 0 -7.6 0 0 c4_ 0 0 0 3.02 0 0
d2_ 0 0 0 0 36.39 0 c5_ 0 0 0 0 2.2 0
d3_ 0 0 0 0 0 -29.74 c6_ 0 0 0 0 0 5.84
466
Crystal Name: Oxammite     Chemical Formula: C2H10N2O5     H-M Space Group: P21212


HD View  3D View  Crystal Details
9011123		 e1_ 0 0 0 -0.04 0 0 c1_ 61.93 26.86 21.98 0 0 0
e2_ 0 0 0 0 0.01 0 c2_ 26.86 63.7 26.35 0 0 0
e3_ 0 0 0 0 0 -0.05 c3_ 21.98 26.35 37.25 0 0 0
d1_ 0 0 0 -3.58 0 0 c4_ 0 0 0 12.14 0 0
d2_ 0 0 0 0 0.91 0 c5_ 0 0 0 0 11.99 0
d3_ 0 0 0 0 0 -3.1 c6_ 0 0 0 0 0 16.2
467
Crystal Name: p-nitrobenzaldehyde     Chemical Formula: C7H5NO3     H-M Space Group: P21


HD View  3D View  Crystal Details
2005110		 e1_ 0 0 0 -0.08 0 -0.29 c1_ 10.06 13.1 2.68 0 0.28 0
e2_ -0.18 -0.07 0.1 0 0.06 0 c2_ 13.1 11.71 7.45 0 -2.49 0
e3_ 0 0 0 -0.12 0 0.27 c3_ 2.68 7.45 10.38 0 0.74 0
d1_ 0 0.01 0 113.36 0.02 295.32 c4_ 0 0 0 6.74 0 -2.86
d2_ -2.59 -15.97 21.69 0 4.62 0 c5_ 0.28 -2.49 0.74 0 0.87 0
d3_ 0 0 0 -102.18 0 -197.3 c6_ 0 0 0 -2.86 0 0.1
468
Crystal Name: epsilon-glycine-d5     Chemical Formula: C2D5NO2     H-M Space Group: Pc


HD View  3D View  Crystal Details
1546929		 e1_ -0.23 -0.02 0.05 0 0.3 0 c1_ 60.77 14.81 21.98 0 -12.66 0
e2_ 0 0 0 0.01 0 -0.06 c2_ 14.81 30.08 16.94 0 -1.66 0
e3_ 0.02 0.01 0.7 0 -0.3 0 c3_ 21.98 16.94 75.82 0 -18.61 0
d1_ -0.45 -3.54 7.89 0 25.69 0 c4_ 0 0 0 9.77 0 -0.65
d2_ 0 0 0 0.89 0 -8.21 c5_ -12.66 -1.66 -18.61 0 16.81 0
d3_ -4.5 -2.75 8.14 0 -12.32 0 c6_ 0 0 0 -0.65 0 7.73
469
Crystal Name: Guanidinium 2-methyl-5-nitriminotetrazolate     Chemical Formula: C3H9N9O2     H-M Space Group: P21


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4324441		 e1_ 0 0 0 0.11 0 0.01 c1_ 20.73 13.63 13.14 0 4.35 0
e2_ -0.04 -0.02 0.13 0 0.06 0 c2_ 13.63 39.9 28.09 0 2.91 0
e3_ 0 0 0 0.07 0 0.03 c3_ 13.14 28.09 54.92 0 10.63 0
d1_ 0 0 0 11.6 0 6.35 c4_ 0 0 0 10.56 0 -2.07
d2_ -8.57 2.19 -3.51 0 35.55 0 c5_ 4.35 2.91 10.63 0 3.56 0
d3_ 0 0 0 7.91 0 8.57 c6_ 0 0 0 -2.07 0 5.47
470
Crystal Name: exo-(6S,6aS)-t-butyl 6-isopropyl-2-oxo-3-phenyl-2,4,6,6a-tetrahydro-5H-furo[2,3-c]pyrrole-5-carboxylate     Chemical Formula: C20H25NO4     H-M Space Group: P1


HD View  3D View  Crystal Details
4109036		 e1_ 0.01 0.01 -0.03 -0.02 -0.02 -0.01 c1_ 16.9 8.89 8.05 0.75 0.92 2.72
e2_ -0.04 0 0.04 -0.01 0 -0.02 c2_ 8.89 17.04 8.6 -2.16 -1.3 2.62
e3_ -0.01 0 0 0 0 0.01 c3_ 8.05 8.6 22.32 -0.69 0.1 -0.19
d1_ 2.69 -0.13 -2.32 -3.97 -5.21 -2.09 c4_ 0.75 -2.16 -0.69 3.74 1.14 -0.26
d2_ -3.9 0.65 3 -0.83 1.84 -2.04 c5_ 0.92 -1.3 0.1 1.14 3.85 0.7
d3_ -1.58 -0.33 0.81 1.3 -1.77 3.61 c6_ 2.72 2.62 -0.19 -0.26 0.7 4.74
471
Crystal Name: Glycine     Chemical Formula: C2H5NO2     H-M Space Group: P31


HD View  3D View  Crystal Details
7219316		 e1_ 0.08 -0.08 0 -0.08 -0.1 -0.02 c1_ 37.49 21.77 19.47 1.61 -0.84 0
e2_ -0.02 0.02 0 -0.1 0.08 -0.08 c2_ 21.77 37.49 19.47 -1.61 0.84 0
e3_ 0.03 0.03 -0.82 0 0 0 c3_ 19.47 19.47 84.9 0 0 0
d1_ 5.37 -5.37 0 -6.13 -5.35 -1.38 c4_ 1.61 -1.61 0 15.83 0 0.84
d2_ -0.69 0.69 0 -5.35 6.13 -10.75 c5_ -0.84 0.84 0 0 15.83 1.61
d3_ 4.24 4.24 -11.54 0 0 0 c6_ 0 0 0 0.84 1.61 7.86
472
Crystal Name: Pyridine-N-oxide     Chemical Formula: C5H5NO     H-M Space Group: P41212


HD View  3D View  Crystal Details
2105869		 e1_ 0 0 0 0 0 0 c1_ 21.07 13.81 16.31 0 0 0
e2_ 0 0 0 0 0 0 c2_ 13.81 21.07 16.31 0 0 0
e3_ 0 0 0 0 0 0 c3_ 16.31 16.31 19.4 0 0 0
d1_ 0 0 0 0.25 0 0 c4_ 0 0 0 7.55 0 0
d2_ 0 0 0 0 -0.25 0 c5_ 0 0 0 0 7.55 0
d3_ 0 0 0 0 0 0 c6_ 0 0 0 0 0 5.69
473
Crystal Name: But-2-ynoic acid     Chemical Formula: C4H4O2     H-M Space Group: P21


HD View  3D View  Crystal Details
7054722		 e1_ 0 0 0 -0.06 0 0.07 c1_ 10.82 4.83 4.21 0 -1.15 0
e2_ 0.04 -0.01 0.01 0 -0.03 0 c2_ 4.83 24.24 10.89 0 -3.39 0
e3_ 0 0 0 0.08 0 -0.06 c3_ 4.21 10.89 14.37 0 -0.67 0
d1_ 0 0 0 86.76 0 156.81 c4_ 0 0 0 11 0 -6.48
d2_ 3.3 -2.8 1.25 0 -7.24 0 c5_ -1.15 -3.39 -0.67 0 4.37 0
d3_ 0 0 0 -50.04 0 -96.65 c6_ 0 0 0 -6.48 0 4
474
Crystal Name:      Chemical Formula:      H-M Space Group:


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2005171		 e1_ 0 0 0 0 0 0.02 c1_ 31.97 16.94 7.55 0 -1.49 0
e2_ 0.08 -0.14 0.02 0 0.04 0 c2_ 16.94 25.63 6.82 0 1.28 0
e3_ 0 0 0 -0.02 0 0.01 c3_ 7.55 6.82 27.56 0 1.85 0
d1_ 0 0 0 -0.46 0 1.86 c4_ 0 0 0 3.67 0 -0.14
d2_ 10.37 -13.34 0.12 0 16.67 0 c5_ -1.49 1.28 1.85 0 4.53 0
d3_ 0 0 0 -4.74 0 1.56 c6_ 0 0 0 -0.14 0 8.93
475
Crystal Name: L-histidine     Chemical Formula: C6H9N3O2     H-M Space Group: P21


HD View  3D View  Crystal Details
2108876		 e1_ 0 0 0 0.02 0 -0.13 c1_ 37.59 12.34 9.1 0 0.22 0
e2_ 0.05 0.05 -0.05 0 -0.03 0 c2_ 12.34 20.57 8.65 0 1.45 0
e3_ 0 0 0 0.01 0 0 c3_ 9.1 8.65 100.59 0 -12.4 0
d1_ 0 0 0 3.73 0 -14.39 c4_ 0 0 0 5.14 0 0.12
d2_ 0.51 4.88 -3.14 0 -17.62 0 c5_ 0.22 1.45 -12.4 0 4.45 0
d3_ 0 0 0 1.09 0 -0.25 c6_ 0 0 0 0.12 0 8.94