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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
501
Crystal Name: N-[8-nitro-2-oxo-2-pyrazolo[5,1-d][1,2,3,5]tetrazin-4(6H)-ylidene]hydroxylamine monohydrate     Chemical Formula: C4H5N7O5     H-M Space Group: Pc


HD View  3D View  Crystal Details
7132055		 e1_ 0.01 -1.46 0.58 0 0.15 0 c1_ 25.63 11.19 17.69 0 -12.57 0
e2_ 0 0 0 -0.02 0 -0.05 c2_ 11.19 10.76 8.32 0 -4.92 0
e3_ 0.05 1.99 -0.6 0 -0.24 0 c3_ 17.69 8.32 21.56 0 -4.04 0
d1_ 49.88 -257.55 83.21 0 -11.46 0 c4_ 0 0 0 -0.46 0 -0.74
d2_ 0 0.01 0 44.53 0 -5.32 c5_ -12.57 -4.92 -4.04 0 13.56 0
d3_ -85.23 344.45 -90.55 0 1.41 0 c6_ 0 0 0 -0.74 0 3.08
502
Crystal Name: N-(7-Hydroxy-4-methyl-8-coumarinyl)-L-alanine     Chemical Formula: C14H15NO5     H-M Space Group: P1


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7053549		 e1_ 0.07 -0.01 -0.05 -0.01 0.03 0.08 c1_ 17.15 14.34 16.49 1.37 -3.42 4.91
e2_ 0.06 0.26 0.03 0 -0.02 0.09 c2_ 14.34 44.96 13.21 1.73 4.56 9.54
e3_ -0.06 0.01 0.01 0.08 0.03 -0.05 c3_ 16.49 13.21 24.63 3.46 -2.75 1
d1_ 20.26 -4.07 -12.38 -2.34 7.19 1.67 c4_ 1.37 1.73 3.46 10 4.06 3.5
d2_ -6.66 7.23 0.37 0.6 -8.77 6.83 c5_ -3.42 4.56 -2.75 4.06 11.7 3.13
d3_ -10.01 3.49 3.54 10.48 -3.33 -5.47 c6_ 4.91 9.54 1 3.5 3.13 11.86
503
Crystal Name: Theoretical Structure*     Chemical Formula: NA*     H-M Space Group: P21


HD View  3D View  Crystal Details
7200108		 e1_ 0 0 0 -0.02 0 -0.05 c1_ 35.15 18.45 7.09 0 0.31 0
e2_ 0 -0.23 0.05 0 0.01 0 c2_ 18.45 31.38 11.33 0 1 0
e3_ 0 0 0 0.05 0 -0.03 c3_ 7.09 11.33 18.13 0 0.46 0
d1_ 0 0 0 -3.48 0 -3.67 c4_ 0 0 0 4.3 0 1.87
d2_ 5.62 -14.17 9.02 0 9.91 0 c5_ 0.31 1 0.46 0 2.12 0
d3_ 0 0 0 14.87 0 -4.93 c6_ 0 0 0 1.87 0 11.81
504
Crystal Name: 4-[4-(3-Methoxybenzamido)phenoxy]-N-methylpicolinamide     Chemical Formula: C21H19N3O4     H-M Space Group: P1


HD View  3D View  Crystal Details
2225076		 e1_ -0.07 -0.03 -0.03 0.06 0 0.03 c1_ 17.6 12.43 13 0.49 1.63 1.74
e2_ -0.03 0.07 0.02 -0.03 0.02 -0.03 c2_ 12.43 21.95 16.56 -7.37 1.42 -3.76
e3_ -0.01 -0.03 0.01 0.03 0 0.02 c3_ 13 16.56 16.07 -4.96 3.28 -1.26
d1_ -29.68 22.47 9.71 40.32 10 7.6 c4_ 0.49 -7.37 -4.96 7.02 -1.88 3.59
d2_ -10.28 17.57 -6.67 11.48 8.94 0.93 c5_ 1.63 1.42 3.28 -1.88 5.89 0.01
d3_ -11.57 -6.29 20.68 11.11 -2.93 1.22 c6_ 1.74 -3.76 -1.26 3.59 0.01 4.57
505
Crystal Name: 3-Nitrobenzaldehyde     Chemical Formula: C7H5NO3     H-M Space Group: P21


HD View  3D View  Crystal Details
1548728		 e1_ 0 0 0 -0.01 0 0.01 c1_ 22.43 11.34 6.76 0 -0.65 0
e2_ 0 0.11 -0.09 0 0.02 0 c2_ 11.34 28.54 7.7 0 1.59 0
e3_ 0 0 0 0.1 0 0 c3_ 6.76 7.7 24.74 0 -4.76 0
d1_ 0 0 0 -2.06 0 1.68 c4_ 0 0 0 6.41 0 0.37
d2_ -1.49 6.47 -6.59 0 -6.71 0 c5_ -0.65 1.59 -4.76 0 3.45 0
d3_ 0 0 0 15.9 0 -1.34 c6_ 0 0 0 0.37 0 5.63
506
Crystal Name: L~s~-Threonine     Chemical Formula: C4H9NO3     H-M Space Group: P212121


HD View  3D View  Crystal Details
5000423		 e1_ 0 0 0 -0.02 0 0 c1_ 7.9 7.71 2.85 0 0 0
e2_ 0 0 0 0 -0.17 0 c2_ 7.71 2.05 3.5 0 0 0
e3_ 0 0 0 0 0 -0.1 c3_ 2.85 3.5 -9.04 0 0 0
d1_ -0.05 0.06 0.01 2.04 0 0 c4_ 0 0 0 -8.62 0 0
d2_ 0 0 0 0 60.15 0 c5_ 0 0 0 0 -2.77 0
d3_ 0 0 0 0 0 25.93 c6_ 0 0 0 0 0 -3.93
507
Crystal Name: Urea     Chemical Formula: CO(NH2)2     H-M Space Group: P-421m


HD View  3D View  Crystal Details
9011437		 e1_ 0 0 0 0.07 0 0 c1_ 14.01 13.62 12.14 0 0 0
e2_ 0 0 0 0 0.07 0 c2_ 13.62 14.01 12.14 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 12.14 12.14 67.53 0 0 0
d1_ 0 0 0 8.41 0 0 c4_ 0 0 0 8.16 0 0
d2_ 0 0 0 0 8.41 0 c5_ 0 0 0 0 8.16 0
d3_ 0 0 0 0 0 -1.82 c6_ 0 0 0 0 0 18.06
508
Crystal Name: (2E,4Z)-Methyl 5-((R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamido)penta-2,4-dienoate     Chemical Formula: C15H23NO5     H-M Space Group: P1


HD View  3D View  Crystal Details
7150652		 e1_ 0.07 0 0.01 0.03 -0.05 0.01 c1_ 23.13 11.56 9.79 2.1 -5.63 1.84
e2_ 0.02 -0.03 0 0.02 0.02 0 c2_ 11.56 17.55 9.58 0.47 -2.75 2.24
e3_ -0.03 0.02 0.03 -0.02 0.02 0.01 c3_ 9.79 9.58 17.84 3.07 -2.7 0.91
d1_ 3.05 -2.55 -1.36 3.55 -5.41 2.02 c4_ 2.1 0.47 3.07 6.3 -0.5 -0.06
d2_ 2.72 -3.08 0.35 2.34 3.99 1.4 c5_ -5.63 -2.75 -2.7 -0.5 7.81 0.02
d3_ -2.54 0.87 3.78 -4.31 1.49 1.06 c6_ 1.84 2.24 0.91 -0.06 0.02 4.62
509
Crystal Name: g-Methy-L-glutamate N-carboxy anhydride     Chemical Formula: C7H9NO5     H-M Space Group: P21


HD View  3D View  Crystal Details
2240294		 e1_ 0 0 0 0 0 -0.09 c1_ 19.91 10.82 13.67 0 0.55 0
e2_ -0.03 -0.03 0 0 -0.08 0 c2_ 10.82 13.95 6.77 0 -1.46 0
e3_ 0 0 0 -0.04 0 0.01 c3_ 13.67 6.77 29 0 4.49 0
d1_ 0 0 0 -2.09 0 -14.79 c4_ 0 0 0 1.61 0 -0.21
d2_ -0.86 -3.47 2.33 0 -6.45 0 c5_ 0.55 -1.46 4.49 0 15.47 0
d3_ 0 0 0 -22.15 0 1.2 c6_ 0 0 0 -0.21 0 6.36
510
Crystal Name: 3-Hydroxypyridinium-2-carboxylate     Chemical Formula: C6H5NO3     H-M Space Group: P21


HD View  3D View  Crystal Details
2231069		 e1_ 0 0 0 -0.11 0 0.12 c1_ 19.17 9.25 11.65 0 0.07 0
e2_ 0 0.14 -0.04 0 0.06 0 c2_ 9.25 27.99 11.02 0 1.37 0
e3_ 0 0 0 0.16 0 -0.05 c3_ 11.65 11.02 38.38 0 -11.39 0
d1_ 0 0 0 -9.23 0 13.17 c4_ 0 0 0 9.28 0 -1.93
d2_ -2.93 5.75 0.13 0 6.76 0 c5_ 0.07 1.37 -11.39 0 7.42 0
d3_ 0 0 0 17.14 0 -2.92 c6_ 0 0 0 -1.93 0 7.39
511
Crystal Name: Urea     Chemical Formula: CO(NH2)2     H-M Space Group: P-421m


HD View  3D View  Crystal Details
1008786		 e1_ 0 0 0 0.08 0 0 c1_ 13.68 14.02 12.15 0 0 0
e2_ 0 0 0 0 0.08 0 c2_ 14.02 13.68 12.15 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 12.15 12.15 68.69 0 0 0
d1_ 0 0 0 9.48 0 0 c4_ 0 0 0 8.2 0 0
d2_ 0 0 0 0 9.48 0 c5_ 0 0 0 0 8.2 0
d3_ 0 0 0 0 0 -1.83 c6_ 0 0 0 0 0 18.11
512
Crystal Name: acetonitrile     Chemical Formula: C2H3N     H-M Space Group: Cmc21


HD View  3D View  Crystal Details
2103497		 e1_ 0 0 0 0 -0.15 0 c1_ 10.88 5.57 3.82 0 0 0
e2_ 0 0 0 -0.05 0 0 c2_ 5.57 11.77 7.29 0 0 0
e3_ -0.11 0.04 0.01 0 0 0 c3_ 3.82 7.29 12.42 0 0 0
d1_ 0 0 0 0 -68.54 0 c4_ 0 0 0 7.17 0 0
d2_ 0 0 0 -7.34 0 0 c5_ 0 0 0 0 2.12 0
d3_ -15.78 11.39 -0.86 0 0 0 c6_ 0 0 0 0 0 3.4
513
Crystal Name: Pyridone--tartronic acid, hydroxypyridinium hydrogen tartronate     Chemical Formula: C8H9NO6     H-M Space Group: Pc


HD View  3D View  Crystal Details
2014475		 e1_ -0.09 0.04 0 0 0.05 0 c1_ 20.96 15.31 20.68 0 -6.83 0
e2_ 0 0 0 0.03 0 -0.01 c2_ 15.31 38.22 27.17 0 -10.26 0
e3_ 0.02 -0.15 -0.03 0 -0.07 0 c3_ 20.68 27.17 44.78 0 -17.5 0
d1_ -9.58 2.86 5.21 0 6.33 0 c4_ 0 0 0 9.89 0 -5.22
d2_ 0 0 0 4.89 0 4.14 c5_ -6.83 -10.26 -17.5 0 16.57 0
d3_ 5.63 -6.94 -2.23 0 -8.31 0 c6_ 0 0 0 -5.22 0 4.46
514
Crystal Name: 3-Hydroxy-1,2,3-trimethylcyclohexane-1-carbonitrile     Chemical Formula: C10H17NO     H-M Space Group: P1


HD View  3D View  Crystal Details
4021477		 e1_ 0.02 0.12 0 0 0.02 0.05 c1_ 14.39 10.44 5.27 -0.74 0.08 4.44
e2_ 0.04 0.16 -0.04 0.04 0 0.1 c2_ 10.44 35.05 3.52 1.07 0.25 8.42
e3_ -0.03 -0.01 0.02 0 0 -0.01 c3_ 5.27 3.52 16.15 0.35 -0.3 -0.61
d1_ -3.38 2.91 1.06 -4.12 8.14 6.03 c4_ -0.74 1.07 0.35 4.78 0.12 1.59
d2_ -0.11 2.96 -3 4.79 -1.73 7.19 c5_ 0.08 0.25 -0.3 0.12 2.66 -0.27
d3_ -3.44 0.26 2.37 -1.91 0.45 1.04 c6_ 4.44 8.42 -0.61 1.59 -0.27 8.82
515
Crystal Name: Acetal, structure 15     Chemical Formula: C14H22O8     H-M Space Group: P1


HD View  3D View  Crystal Details
4036211		 e1_ -0.09 0.01 0.04 0 -0.04 -0.01 c1_ 23.03 7.6 10.09 0.68 1.2 1.42
e2_ -0.01 -0.03 0 -0.01 0.02 0.01 c2_ 7.6 23.36 9.55 3.25 -0.27 1.35
e3_ -0.01 0 -0.02 -0.02 0.01 -0.02 c3_ 10.09 9.55 26.13 -0.17 2.93 -0.89
d1_ -5.6 0.88 4.14 -1.16 -6.27 -1.14 c4_ 0.68 3.25 -0.17 6.93 -2 -0.28
d2_ -0.74 -1.64 0.72 -0.23 2.69 3.82 c5_ 1.2 -0.27 2.93 -2 7.68 -0.62
d3_ -0.02 1.46 -1.45 -3.68 0.36 -4.3 c6_ 1.42 1.35 -0.89 -0.28 -0.62 4.45
516
Crystal Name: 3,8,9-Trioxatricyclo[4.2.1.02,4]nonan-5-ol     Chemical Formula: C6H8O4     H-M Space Group: P21


HD View  3D View  Crystal Details
7152120		 e1_ 0 0 0 -0.08 0 0 c1_ 21.1 13.69 13.07 0 -2.3 0
e2_ -0.02 0.1 -0.02 0 -0.02 0 c2_ 13.69 25.6 8.1 0 0.02 0
e3_ 0 0 0 -0.06 0 -0.06 c3_ 13.07 8.1 29.59 0 0.61 0
d1_ 0 0 0 -12.22 0 -6.87 c4_ 0 0 0 8.15 0 -3.52
d2_ -5.88 7.19 0.14 0 -3.55 0 c5_ -2.3 0.02 0.61 0 10.47 0
d3_ 0 0 0 -14.76 0 -17.12 c6_ 0 0 0 -3.52 0 6.72
517
Crystal Name: [(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)proline]     Chemical Formula: C6H11NO5     H-M Space Group: P1


HD View  3D View  Crystal Details
2223476		 e1_ -0.23 0.11 -0.02 0 0.03 0.14 c1_ 56.84 22.39 15.1 -3.46 -4.94 0.28
e2_ 0.12 -0.03 -0.05 0 0.04 0.08 c2_ 22.39 46.5 13.71 -2.46 -2.45 -2.04
e3_ -0.07 -0.03 -0.02 -0.04 0.01 -0.05 c3_ 15.1 13.71 28.9 2.11 0.06 3.34
d1_ -5.18 6.9 -3.23 1.81 7.19 14.39 c4_ -3.46 -2.46 2.11 10.21 0.69 -0.98
d2_ 4.76 -0.18 -5.57 3.39 11.36 10.04 c5_ -4.94 -2.45 0.06 0.69 7.42 -2.21
d3_ -1.66 -0.85 1.63 -5.31 -0.67 -4.65 c6_ 0.28 -2.04 3.34 -0.98 -2.21 12.58
518
Crystal Name: 4-nitramino-1,2,4-triazole     Chemical Formula: C2H3N5O2     H-M Space Group: P212121


HD View  3D View  Crystal Details
2008439		 e1_ 0 0 0 -0.02 0 0 c1_ 45.84 14 11.24 0 0 0
e2_ 0 0 0 0 -0.04 0 c2_ 14 55.79 5.53 0 0 0
e3_ 0 0 0 0 0 -0.08 c3_ 11.24 5.53 17.91 0 0 0
d1_ 0 0 0 -6.86 0 0 c4_ 0 0 0 3.1 0 0
d2_ 0 0 0 0 -5.76 0 c5_ 0 0 0 0 6.86 0
d3_ 0 0 0 0 0 -5.05 c6_ 0 0 0 0 0 15.3
519
Crystal Name: urea     Chemical Formula: CH4N2O     H-M Space Group: P212121


HD View  3D View  Crystal Details
1544225		 e1_ 0 0 0 0.17 0 0 c1_ 23.02 12.54 4.99 0 0 0
e2_ 0 0 0 0 -0.05 0 c2_ 12.54 36.9 24.15 0 0 0
e3_ 0 0 0 0 0 -0.11 c3_ 4.99 24.15 34.66 0 0 0
d1_ 0 0 0 16.74 0 0 c4_ 0 0 0 10.33 0 0
d2_ 0 0 0 0 -9.61 0 c5_ 0 0 0 0 5.06 0
d3_ 0 0 0 0 0 -19.48 c6_ 0 0 0 0 0 5.46
520
Crystal Name: urea     Chemical Formula: CH4N2O     H-M Space Group: P-421m


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1566517		 e1_ 0 0 0 0.06 0 0 c1_ 13.58 12.75 11.85 0 0 0
e2_ 0 0 0 0 0.06 0 c2_ 12.75 13.58 11.85 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 11.85 11.85 65.58 0 0 0
d1_ 0 0 0 8 0 0 c4_ 0 0 0 8.11 0 0
d2_ 0 0 0 0 8 0 c5_ 0 0 0 0 8.11 0
d3_ 0 0 0 0 0 -1.99 c6_ 0 0 0 0 0 17.31
521
Crystal Name: (S)-(-)-hydroxysuccinic acid urea addition compound     Chemical Formula: C5H10N2O6     H-M Space Group: P21


HD View  3D View  Crystal Details
4516513		 e1_ 0 0 0 0.01 0 0.01 c1_ 16.12 12.35 15.46 0 -1.88 0
e2_ 0.09 0.13 0.1 0 -0.03 0 c2_ 12.35 35.16 14.61 0 2.31 0
e3_ 0 0 0 0.05 0 -0.01 c3_ 15.46 14.61 26.87 0 1.86 0
d1_ 0 0 0 0.69 0 1.38 c4_ 0 0 0 9.44 0 2.63
d2_ 0.47 3.16 2.1 0 -7.14 0 c5_ -1.88 2.31 1.86 0 5.99 0
d3_ 0 0 0 6.75 0 -5.72 c6_ 0 0 0 2.63 0 4.48
522
Crystal Name: Oxammite     Chemical Formula: C2H10N2O5     H-M Space Group: P21212


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9011124		 e1_ 0 0 0 -0.04 0 0 c1_ 61.95 26.92 22.04 0 0 0
e2_ 0 0 0 0 0.01 0 c2_ 26.92 63.69 26.41 0 0 0
e3_ 0 0 0 0 0 -0.05 c3_ 22.04 26.41 37.24 0 0 0
d1_ 0 0 0 -3.63 0 0 c4_ 0 0 0 12.21 0 0
d2_ 0 0 0 0 1 0 c5_ 0 0 0 0 12.05 0
d3_ 0 0 0 0 0 -3.21 c6_ 0 0 0 0 0 16.18
523
Crystal Name: Theoretical Structure*     Chemical Formula: NA*     H-M Space Group: P21


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7200112		 e1_ 0 0 0 0 0 -0.05 c1_ 48.2 5.51 11.04 0 -0.73 0
e2_ 0.08 0.05 0.01 0 0.01 0 c2_ 5.51 16.73 8.93 0 -1.13 0
e3_ 0 0 0 -0.01 0 0.03 c3_ 11.04 8.93 15.91 0 1.63 0
d1_ 0 0 0 -0.73 0 -8.22 c4_ 0 0 0 6.88 0 -0.88
d2_ 2.26 5.83 -5.11 0 8.45 0 c5_ -0.73 -1.13 1.63 0 3.36 0
d3_ 0 0 0 -1.56 0 4.51 c6_ 0 0 0 -0.88 0 6.39
524
Crystal Name: amino oxadiazolone     Chemical Formula: C2H3N3O2     H-M Space Group: Cc


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7056845		 e1_ 0.73 0.06 0.09 0 -0.15 0 c1_ 80.49 11.83 14.48 0 -4.29 0
e2_ 0 0 0 0 0 0.1 c2_ 11.83 24.55 8.97 0 -0.81 0
e3_ -0.18 0 -0.37 0 0.11 0 c3_ 14.48 8.97 40.69 0 -7.49 0
d1_ 9.25 -1.37 -2.32 0 -8.54 0 c4_ 0 0 0 5.86 0 -0.51
d2_ 0 0 0 1.37 0 8.83 c5_ -4.29 -0.81 -7.49 0 15.67 0
d3_ -1 3.79 -9.04 0 2.43 0 c6_ 0 0 0 -0.51 0 11.37
525
Crystal Name: Querecetin Picolinic acid cocrystal (QUER-PICO)     Chemical Formula: C21H15NO9     H-M Space Group: P1


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7223913		 e1_ 0.03 -0.04 0.1 0.1 -0.12 0.03 c1_ 16.57 15.29 11.58 -1.9 -0.39 -5.73
e2_ -0.01 0 0.02 -0.09 0.08 0.03 c2_ 15.29 16.88 10.78 -2.45 2.83 -5.73
e3_ -0.01 0.04 -0.26 0.02 0.13 -0.04 c3_ 11.58 10.78 55.39 -5.4 -8.58 -0.12
d1_ 77.98 -92.13 24.96 98.5 77.49 -13.61 c4_ -1.9 -2.45 -5.4 5.1 -3.97 2.56
d2_ -9.37 17.25 -8.62 -48.04 -19.56 20.12 c5_ -0.39 2.83 -8.58 -3.97 9.49 -2.69
d3_ 20.73 -25.7 8.65 51.87 49.17 -9.39 c6_ -5.73 -5.73 -0.12 2.56 -2.69 7.06