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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
551
Crystal Name: 3-Methylchroman-2-one     Chemical Formula: C10H10O2     H-M Space Group: P21


HD View  3D View  Crystal Details
4120169		 e1_ 0 0 0 0.04 0 -0.04 c1_ 13.41 9.39 8.63 0 0.57 0
e2_ 0.04 0.05 0.02 0 0 0 c2_ 9.39 12.4 5.54 0 -1.11 0
e3_ 0 0 0 0.02 0 0.01 c3_ 8.63 5.54 32.66 0 -4.29 0
d1_ 0 0 0 17.77 0 -10.45 c4_ 0 0 0 2.15 0 0.19
d2_ 0.22 3.79 0.27 0 3.06 0 c5_ 0.57 -1.11 -4.29 0 2.94 0
d3_ 0 0 0 9.71 0 1.21 c6_ 0 0 0 0.19 0 3.69
552
Crystal Name: Pyrimidine     Chemical Formula: C4H4N2     H-M Space Group: Pna21


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4516346		 e1_ 0 0 0 0 0.02 0 c1_ 21.1 12.8 4.81 0 0 0
e2_ 0 0 0 0.01 0 0 c2_ 12.8 29.63 8.69 0 0 0
e3_ 0.06 0.03 0.04 0 0 0 c3_ 4.81 8.69 23.25 0 0 0
d1_ 0 0 0 0 -45.17 0 c4_ 0 0 0 1.64 0 0
d2_ 0 0 0 8.18 0 0 c5_ 0 0 0 0 -0.45 0
d3_ 3.16 -0.86 1.35 0 0 0 c6_ 0 0 0 0 0 5.52
553
Crystal Name: (S)-3-(1H-Benzimidazol-2-yl)-3-hydroxypropanoic acid     Chemical Formula: C10H10N2O3     H-M Space Group: P21


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7051845		 e1_ 0 0 0 -0.01 0 0.01 c1_ 22.76 13.66 12.41 0 -1.05 0
e2_ 0.01 0 0.02 0 -0.04 0 c2_ 13.66 21.71 8.3 0 -1.03 0
e3_ 0 0 0 0.02 0 0.01 c3_ 12.41 8.3 31.65 0 1.31 0
d1_ 0 0 0 -3.49 0 4.85 c4_ 0 0 0 2.91 0 1.06
d2_ -0.41 -0.62 1.24 0 -9.59 0 c5_ -1.05 -1.03 1.31 0 4.42 0
d3_ 0 0 0 6.81 0 2.18 c6_ 0 0 0 1.06 0 3.02
554
Crystal Name: (2S)-3-(3',4'-Dihydroxyphenyl)alanine     Chemical Formula: C9H11NO4     H-M Space Group: P21


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2101305		 e1_ 0 0 0 -0.01 0 -0.01 c1_ 29.96 22.17 26.95 0 7.78 0
e2_ -0.02 0.05 -0.08 0 -0.02 0 c2_ 22.17 32.97 23.96 0 2.61 0
e3_ 0 0 0 0.09 0 0.06 c3_ 26.95 23.96 58.96 0 13.26 0
d1_ 0 0 0 -0.85 0 -0.81 c4_ 0 0 0 11.3 0 2.46
d2_ -2.52 4.89 -2.64 0 1.66 0 c5_ 7.78 2.61 13.26 0 16.05 0
d3_ 0 0 0 6.9 0 3.37 c6_ 0 0 0 2.46 0 12.63
555
Crystal Name: Maleic Acid     Chemical Formula: C4H4O4     H-M Space Group: Pc


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7100673		 e1_ -0.05 -0.12 -0.09 0 -0.08 0 c1_ 21.58 6.03 11.01 0 3.81 0
e2_ 0 0 0 -0.18 0 -0.14 c2_ 6.03 76.24 12.15 0 4.32 0
e3_ -0.02 -0.02 -0.13 0 -0.1 0 c3_ 11.01 12.15 23.17 0 6.31 0
d1_ 0.28 -0.91 -1.82 0 -6.99 0 c4_ 0 0 0 9.49 0 5.76
d2_ 0 0 0 -33.04 0 23.88 c5_ 3.81 4.32 6.31 0 9.44 0
d3_ 2.74 0.87 -5.27 0 -8.06 0 c6_ 0 0 0 5.76 0 2.31
556
Crystal Name: 2,4,6-tricyano-1,3,5-triazine     Chemical Formula: C6N6     H-M Space Group: P21


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7232401		 e1_ 0 0 0 -0.02 0 -0.01 c1_ 13.74 8.8 9.87 0 0.34 0
e2_ 0.04 0.03 0.01 0 -0.01 0 c2_ 8.8 14.72 10.26 0 0.9 0
e3_ 0 0 0 0.02 0 0 c3_ 9.87 10.26 14.52 0 -0.65 0
d1_ 0 0 0 -3.91 0 -0.5 c4_ 0 0 0 4.86 0 1.05
d2_ 4.13 3.02 -4.34 0 -3.76 0 c5_ 0.34 0.9 -0.65 0 5.68 0
d3_ 0 0 0 5.43 0 -1.77 c6_ 0 0 0 1.05 0 5.44
557
Crystal Name: Theoretical Structure*     Chemical Formula: NA*     H-M Space Group: P21


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7200044		 e1_ 0 0 0 -0.02 0 0 c1_ 22.76 18.72 14.77 0 -2.18 0
e2_ 0.2 0.2 0 0 -0.06 0 c2_ 18.72 21.96 11.47 0 0.89 0
e3_ 0 0 0 0.02 0 -0.05 c3_ 14.77 11.47 20.69 0 -5.31 0
d1_ 0 0 0 -8.83 0 -0.84 c4_ 0 0 0 2.62 0 -1.74
d2_ 4.53 20 -25.07 0 -42.27 0 c5_ -2.18 0.89 -5.31 0 4.67 0
d3_ 0 0 0 5.77 0 -2.21 c6_ 0 0 0 -1.74 0 16.06
558
Crystal Name: acetamideoxime     Chemical Formula: C2H6N2O     H-M Space Group: P212121


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2013664		 e1_ 0 0 0 0.06 0 0 c1_ 20.7 14.76 13.72 0 0 0
e2_ 0 0 0 0 0 0 c2_ 14.76 15.59 12.05 0 0 0
e3_ 0 0 0 0 0 0.16 c3_ 13.72 12.05 15.7 0 0 0
d1_ 0 0 0 7.48 0 0 c4_ 0 0 0 8.53 0 0
d2_ 0 0 0 0 0.03 0 c5_ 0 0 0 0 8.95 0
d3_ 0 0 0 0 0 14.05 c6_ 0 0 0 0 0 11.08
559
Crystal Name: Theoretical Structure*     Chemical Formula: NA*     H-M Space Group: P21


HD View  3D View  Crystal Details
7200046		 e1_ 0 0 0 0.08 0 0 c1_ 23.53 16.37 14.13 0 1.59 0
e2_ -0.1 -0.19 -0.11 0 0.06 0 c2_ 16.37 27.49 18.61 0 -4.46 0
e3_ 0 0 0 -0.04 0 0.04 c3_ 14.13 18.61 17.25 0 -2.71 0
d1_ 0 0 0 19.69 0 17.03 c4_ 0 0 0 10.85 0 -8.13
d2_ -2.88 -8.44 6.82 0 9.21 0 c5_ 1.59 -4.46 -2.71 0 5.26 0
d3_ 0 0 0 -0.37 0 4.15 c6_ 0 0 0 -8.13 0 9.39
560
Crystal Name: Glycine     Chemical Formula: C2H5NO2     H-M Space Group: P31


HD View  3D View  Crystal Details
4512999		 e1_ -0.08 0.08 0 -0.08 -0.09 0.02 c1_ 37.47 21.08 18.57 -1.54 1.03 0
e2_ 0.02 -0.02 0 -0.09 0.08 0.08 c2_ 21.08 37.47 18.57 1.54 -1.03 0
e3_ 0.03 0.03 -0.82 0 0 0 c3_ 18.57 18.57 86.18 0 0 0
d1_ -5.13 5.14 0 -6.4 -4.9 0.82 c4_ -1.54 1.54 0 15.46 0 -1.03
d2_ 0.41 -0.41 0 -4.9 6.4 10.27 c5_ 1.03 -1.03 0 0 15.46 -1.54
d3_ 4.1 4.1 -11.28 0 0 0 c6_ 0 0 0 -1.03 -1.54 8.2
561
Crystal Name: 2-amino-5-nitrotetrazole     Chemical Formula: CH2N6O2     H-M Space Group: Pna21


HD View  3D View  Crystal Details
7019820		 e1_ 0 0 0 0 -0.07 0 c1_ 15.88 7.56 14.91 0 0 0
e2_ 0 0 0 0.03 0 0 c2_ 7.56 47.45 7.88 0 0 0
e3_ -0.04 0.01 -0.1 0 0 0 c3_ 14.91 7.88 20.36 0 0 0
d1_ 0 0 0 0 -4.68 0 c4_ 0 0 0 2.95 0 0
d2_ 0 0 0 10.47 0 0 c5_ 0 0 0 0 13.99 0
d3_ 7.23 0.72 -10.53 0 0 0 c6_ 0 0 0 0 0 1.74
562
Crystal Name: 2-C-Methyl-D-allono-1,4-lactone     Chemical Formula: C7H12O6     H-M Space Group: P21


HD View  3D View  Crystal Details
2205662		 e1_ 0 0 0 -0.03 0 -0.12 c1_ 24.22 17.14 7.1 0 1.82 0
e2_ -0.02 0.13 -0.06 0 0.01 0 c2_ 17.14 61.99 7.72 0 -2.66 0
e3_ 0 0 0 -0.02 0 -0.06 c3_ 7.1 7.72 34.63 0 -0.36 0
d1_ 0 0 0 -14.04 0 -7.37 c4_ 0 0 0 1.91 0 -0.08
d2_ -2.85 3.32 -1.91 0 4.77 0 c5_ 1.82 -2.66 -0.36 0 4.96 0
d3_ 0 0 0 -12.83 0 -3.64 c6_ 0 0 0 -0.08 0 15.79
563
Crystal Name: Urea     Chemical Formula: CO(NH2)2     H-M Space Group: P-421m


HD View  3D View  Crystal Details
9011438		 e1_ 0 0 0 0.09 0 0 c1_ 14.3 14.62 12.23 0 0 0
e2_ 0 0 0 0 0.09 0 c2_ 14.62 14.3 12.23 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 12.23 12.23 77.45 0 0 0
d1_ 0 0 0 10.86 0 0 c4_ 0 0 0 8.11 0 0
d2_ 0 0 0 0 10.86 0 c5_ 0 0 0 0 8.11 0
d3_ 0 0 0 0 0 -1.4 c6_ 0 0 0 0 0 19.01
564
Crystal Name: (3aR,4R,5R,6S)-1-Benzylspiro(cyclopenta(c)isoxazole-5,2'-tetrahydropyran)-4,6-diol     Chemical Formula: C17H23NO4     H-M Space Group: P1


HD View  3D View  Crystal Details
4021836		 e1_ -0.09 0.01 0 0.01 -0.01 0 c1_ 25.02 12.7 12.1 1.09 -0.21 -0.45
e2_ 0.04 0.08 -0.03 -0.02 0.01 0.02 c2_ 12.7 28.13 10.97 -1.61 -1.47 3.33
e3_ -0.02 0 -0.03 -0.02 0.01 0 c3_ 12.1 10.97 25.7 -3.72 -2.12 1.25
d1_ -6.16 2.75 2.36 3.6 -0.03 -2.14 c4_ 1.09 -1.61 -3.72 8.39 0.8 0.99
d2_ 2.5 2.7 -4.05 -4.65 1.16 2.91 c5_ -0.21 -1.47 -2.12 0.8 7.88 0.41
d3_ -0.38 0.91 -1.44 -2.33 1.73 -0.36 c6_ -0.45 3.33 1.25 0.99 0.41 7.91
565
Crystal Name: 3-aminopyrazole-4-carboxylic acid     Chemical Formula: C4H5N3O2     H-M Space Group: P21


HD View  3D View  Crystal Details
2007009		 e1_ 0 0 0 0.03 0 -0.78 c1_ 63.91 67.13 16.84 0 3.3 0
e2_ -0.73 -0.91 0.06 0 0.05 0 c2_ 67.13 81.61 13.74 0 1.02 0
e3_ 0 0 0 -0.06 0 0.04 c3_ 16.84 13.74 39.06 0 10.3 0
d1_ 0 0 0 -3.21 0 -12.43 c4_ 0 0 0 7.9 0 -4.43
d2_ -1.7 -10.77 5.66 0 1.7 0 c5_ 3.3 1.02 10.3 0 7.73 0
d3_ 0 0 0 -7.69 0 0.15 c6_ 0 0 0 -4.43 0 63.52
566
Crystal Name: 2-dimethyl-4-(2-methylpropyl)-5-oxoimidazolidin-3-ium-1-yl]acetate     Chemical Formula: C11H20N2O3     H-M Space Group: P1


HD View  3D View  Crystal Details
2018728		 e1_ 0.05 0 0.01 -0.01 0.04 -0.04 c1_ 19.47 12.56 7.08 -1.16 -1.16 -4.57
e2_ -0.02 -0.18 0.02 0.04 0 -0.04 c2_ 12.56 35.76 8.93 0.65 0.02 0.21
e3_ 0.02 0.06 0.11 0.01 -0.02 0.05 c3_ 7.08 8.93 18.21 2.57 -0.83 1.48
d1_ 2.47 -1.06 1 -1.54 8.85 -3.34 c4_ -1.16 0.65 2.57 7.11 0.44 0.3
d2_ 0.56 -6.07 3.44 5.62 0.09 -5.73 c5_ -1.16 0.02 -0.83 0.44 4.34 -0.81
d3_ -0.02 0.14 5.71 -1.28 -1.8 4.84 c6_ -4.57 0.21 1.48 0.3 -0.81 7.89
567
Crystal Name: 3,6-dihydroxyphthalaldehyde     Chemical Formula: C8H6O4     H-M Space Group: P21


HD View  3D View  Crystal Details
1552735		 e1_ 0 0 0 -0.02 0 0.02 c1_ 19.15 10.22 12.9 0 -0.21 0
e2_ 0 -0.02 0 0 0.01 0 c2_ 10.22 30.24 15.3 0 -0.84 0
e3_ 0 0 0 -0.02 0 0.01 c3_ 12.9 15.3 42.71 0 -4.81 0
d1_ 0 0 0 -2.49 0 2.43 c4_ 0 0 0 7.72 0 -0.8
d2_ -0.85 -0.92 1.98 0 12.59 0 c5_ -0.21 -0.84 -4.81 0 1.75 0
d3_ 0 0 0 -2.29 0 0.57 c6_ 0 0 0 -0.8 0 9.04
568
Crystal Name: N-(4-Nitrophenyl)-L-prolinol     Chemical Formula: C11H14N2O3     H-M Space Group: P21


HD View  3D View  Crystal Details
2101287		 e1_ 0 0 0 -0.13 0 -0.17 c1_ 10.93 7.19 34.91 0 -7.93 0
e2_ 0.07 2.44 1.99 0 -0.28 0 c2_ 7.19 19.9 -0.57 0 6.36 0
e3_ 0 0 0 -0.22 0 0.17 c3_ 34.91 -0.57 225.55 0 -74.08 0
d1_ 0 0 0 -22.53 0 117.94 c4_ 0 0 0 7.55 0 0.37
d2_ -341.16 285 22.67 0 -120.84 0 c5_ -7.93 6.36 -74.08 0 25.81 0
d3_ 0 0 0 -22.67 0 -131.29 c6_ 0 0 0 0.37 0 -1.38
569
Crystal Name: cis-6-Hydroxymethyl-3-methyl-2,5-piperazinedione monohydrate     Chemical Formula: C6H12N2O4     H-M Space Group: P1


HD View  3D View  Crystal Details
2004536		 e1_ -0.05 0.02 -0.02 0.02 0.01 -0.02 c1_ 29.09 14.83 21.17 -2.05 10.21 -3.35
e2_ -0.02 0.01 0.01 0.08 -0.02 0.05 c2_ 14.83 29.86 15.14 1.2 -2.09 -5.77
e3_ 0.05 0 0.19 -0.08 -0.01 -0.04 c3_ 21.17 15.14 35.27 -3.26 11.08 -2.09
d1_ -4.38 2.57 -0.11 2.72 3.96 -3.1 c4_ -2.05 1.2 -3.26 8.98 -1.99 4.4
d2_ -0.84 -1.1 2.77 8.81 -1.7 0.86 c5_ 10.21 -2.09 11.08 -1.99 15.48 -1.21
d3_ -0.03 -7.55 11.59 -3.82 -11.16 -5.53 c6_ -3.35 -5.77 -2.09 4.4 -1.21 9.98
570
Crystal Name: urea     Chemical Formula: CH4N2O     H-M Space Group: P-421m


HD View  3D View  Crystal Details
1566502		 e1_ 0 0 0 0.08 0 0 c1_ 13.47 14.4 12.06 0 0 0
e2_ 0 0 0 0 0.08 0 c2_ 14.4 13.47 12.06 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 12.06 12.06 69.16 0 0 0
d1_ 0 0 0 9.71 0 0 c4_ 0 0 0 7.77 0 0
d2_ 0 0 0 0 9.71 0 c5_ 0 0 0 0 7.77 0
d3_ 0 0 0 0 0 -1.77 c6_ 0 0 0 0 0 18.18
571
Crystal Name: (+-)-trans-1,2-Diaminocyclohexane     Chemical Formula: C6H14N2     H-M Space Group: P21212


HD View  3D View  Crystal Details
7206639		 e1_ 0 0 0 -0.02 0 0 c1_ 15.74 6.53 8.39 0 0 0
e2_ 0 0 0 0 0.02 0 c2_ 6.53 25.11 1.99 0 0 0
e3_ 0 0 0 0 0 -0.04 c3_ 8.39 1.99 21.85 0 0 0
d1_ 0 0 0 -5.24 0 0 c4_ 0 0 0 3.66 0 0
d2_ 0 0 0 0 2.57 0 c5_ 0 0 0 0 6.13 0
d3_ 0 0 0 0 0 -4.35 c6_ 0 0 0 0 0 9.99
572
Crystal Name: L-histidine     Chemical Formula: C6H9N3O2     H-M Space Group: P21


HD View  3D View  Crystal Details
2108883		 e1_ 0 0 0 0.02 0 -0.13 c1_ 36.52 12.06 9.24 0 0.13 0
e2_ 0.05 0.05 -0.03 0 -0.04 0 c2_ 12.06 20.15 7.81 0 1.51 0
e3_ 0 0 0 0 0 -0.01 c3_ 9.24 7.81 97.02 0 -12.43 0
d1_ 0 0 0 4.36 0 -14.55 c4_ 0 0 0 4.96 0 0.13
d2_ 0.5 5.22 -3.39 0 -20.68 0 c5_ 0.13 1.51 -12.43 0 4.26 0
d3_ 0 0 0 0.87 0 -0.63 c6_ 0 0 0 0.13 0 8.74