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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
376
Crystal Name: p-aminobenzoic acid     Chemical Formula: C7H7NO2     H-M Space Group: Pc


HD View  3D View  Crystal Details
7232196		 e1_ 0.08 -0.01 -0.05 0 0.02 0 c1_ 27.73 16.56 12.01 0 2.75 0
e2_ 0 0 0 0 0 0.02 c2_ 16.56 21.61 16.9 0 -4.48 0
e3_ 0.08 0.03 0.05 0 0.06 0 c3_ 12.01 16.9 22.49 0 1.75 0
d1_ 5.72 -2.59 -3.16 0 -0.53 0 c4_ 0 0 0 8.54 0 -4.47
d2_ 0 0 0 0.81 0 2.6 c5_ 2.75 -4.48 1.75 0 10.93 0
d3_ 1.97 -0.03 0.92 0 4.52 0 c6_ 0 0 0 -4.47 0 10.91
377
Crystal Name: ammonioacetate     Chemical Formula: C2H5NO2     H-M Space Group: P31


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7219319		 e1_ 0.08 -0.08 0 -0.08 0.1 0.02 c1_ 38.19 23.15 19.56 1.48 0.71 0
e2_ 0.02 -0.02 0 0.1 0.08 -0.08 c2_ 23.15 38.19 19.56 -1.48 -0.71 0
e3_ -0.03 -0.03 0.82 0 0 0 c3_ 19.56 19.56 84.53 0 0 0
d1_ 5.58 -5.58 0 -6.14 5.59 1.33 c4_ 1.48 -1.48 0 15.66 0 -0.71
d2_ 0.66 -0.67 0 5.59 6.14 -11.17 c5_ 0.71 -0.71 0 0 15.66 1.48
d3_ -4.12 -4.12 11.57 0 0 0 c6_ 0 0 0 -0.71 1.48 7.52
378
Crystal Name: Deacetyl tenuazonic acid     Chemical Formula: C8H13NO2     H-M Space Group: P21


HD View  3D View  Crystal Details
2221925		 e1_ 0 0 0 0.05 0 0.05 c1_ 20.54 5.74 6.91 0 -1.37 0
e2_ 0.02 0.03 0.01 0 0 0 c2_ 5.74 26.46 10.22 0 2.2 0
e3_ 0 0 0 0.1 0 0.01 c3_ 6.91 10.22 14.13 0 -1.36 0
d1_ 0 0 0 23.17 0 47.77 c4_ 0 0 0 6.65 0 -2.24
d2_ 0.6 1.8 -1.36 0 -1.38 0 c5_ -1.37 2.2 -1.36 0 3.17 0
d3_ 0 0 0 25.58 0 32.82 c6_ 0 0 0 -2.24 0 2.14
379
Crystal Name: (R)-histidinium (2R, 3R)-tartrate     Chemical Formula: C10H15N3O8     H-M Space Group: P1


HD View  3D View  Crystal Details
2204154		 e1_ -0.14 -0.11 -0.05 0.02 0.13 -0.06 c1_ 36.5 30.69 19.68 0.35 -11.24 3.18
e2_ 0.11 -0.45 0 -0.03 -0.01 -0.04 c2_ 30.69 69.12 22.88 -1.9 -5.74 11.13
e3_ 0.12 -0.12 0.05 0 -0.02 -0.01 c3_ 19.68 22.88 30.64 0.85 -6.6 -0.57
d1_ 0.44 -0.01 0.97 -0.18 14.16 -6.21 c4_ 0.35 -1.9 0.85 7.91 -0.37 -3.53
d2_ 16.87 -14.76 2.53 -5.71 9.81 3.62 c5_ -11.24 -5.74 -6.6 -0.37 10.31 1.2
d3_ 9.09 -5.87 1.32 -0.64 5.78 1.14 c6_ 3.18 11.13 -0.57 -3.53 1.2 12.29
380
Crystal Name: Carbon(II) oxide     Chemical Formula: CO     H-M Space Group: P213


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1010305		 e1_ 0 0 0 0.01 0 0 c1_ 3.87 2.74 2.74 0 0 0
e2_ 0 0 0 0 0.01 0 c2_ 2.74 3.87 2.74 0 0 0
e3_ 0 0 0 0 0 0.01 c3_ 2.74 2.74 3.87 0 0 0
d1_ 0 0 0 6.47 0 0 c4_ 0 0 0 1.9 0 0
d2_ 0 0 0 0 6.47 0 c5_ 0 0 0 0 1.9 0
d3_ 0 0 0 0 0 6.48 c6_ 0 0 0 0 0 1.9
381
Crystal Name: 4,5-Dihydroxy-7-oxa-bicyclo[4.1.0]hept-2-ene-3-carboxylic acid methyl ester     Chemical Formula: C8H10O5     H-M Space Group: P21


HD View  3D View  Crystal Details
7114329		 e1_ 0 0 0 0.02 0 -0.01 c1_ 32.11 9.81 9.05 0 -4.54 0
e2_ -0.01 0.06 0.04 0 0.02 0 c2_ 9.81 26.87 12.62 0 -0.52 0
e3_ 0 0 0 0.01 0 0.04 c3_ 9.05 12.62 26.54 0 0.59 0
d1_ 0 0 0 2.47 0 -0.31 c4_ 0 0 0 7.52 0 -1.42
d2_ -0.79 2.14 0.7 0 1.85 0 c5_ -4.54 -0.52 0.59 0 6.59 0
d3_ 0 0 0 2.22 0 7.7 c6_ 0 0 0 -1.42 0 5.47
382
Crystal Name: 2,4,6-Trinitro-1,3,5-benzenetriol     Chemical Formula: C6H3N3O9     H-M Space Group: P21


HD View  3D View  Crystal Details
2005703		 e1_ 0 0 0 0.02 0 -0.01 c1_ 24.37 8.15 8.15 0 7.99 0
e2_ -0.02 0.02 -0.04 0 -0.06 0 c2_ 8.15 14.51 10.6 0 -2.22 0
e3_ 0 0 0 -0.02 0 -0.05 c3_ 8.15 10.6 15.86 0 0.61 0
d1_ 0 0 0 3.69 0 -1.9 c4_ 0 0 0 5.17 0 -1.11
d2_ 6.77 -1.76 -4.26 0 -16.97 0 c5_ 7.99 -2.22 0.61 0 6.52 0
d3_ 0 0 0 -7.37 0 -12.13 c6_ 0 0 0 -1.11 0 4.86
383
Crystal Name: 2,4,6-tricyano-1,3,5-triazine     Chemical Formula: C6N6     H-M Space Group: P212121


HD View  3D View  Crystal Details
7232404		 e1_ 0 0 0 0.03 0 0 c1_ 13.9 10.37 11.78 0 0 0
e2_ 0 0 0 0 -0.01 0 c2_ 10.37 13.57 9.65 0 0 0
e3_ 0 0 0 0 0 0.02 c3_ 11.78 9.65 14.78 0 0 0
d1_ 0.01 0 -0.01 37.38 0 0 c4_ 0 0 0 0.76 0 0
d2_ 0.01 0 0 0 -0.95 0 c5_ 0 0 0 0 6.6 0
d3_ -0.01 0 0.01 0 0 3.42 c6_ 0 0 0 0 0 6.02
384
Crystal Name: Ethanol     Chemical Formula: C2H6O     H-M Space Group: Pc


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5910115		 e1_ -0.03 0.03 -0.01 0 0 0 c1_ 14.93 6.5 8.37 0 -3.89 0
e2_ 0 0 0 -0.01 0 0.01 c2_ 6.5 12.31 5.1 0 0.51 0
e3_ 0.01 0 0.19 0 -0.05 0 c3_ 8.37 5.1 21.38 0 -3.45 0
d1_ -5.02 5.49 -0.62 0 -4.33 0 c4_ 0 0 0 1.9 0 -0.28
d2_ 0 0 0 -3.56 0 2.54 c5_ -3.89 0.51 -3.45 0 6.55 0
d3_ -5.61 -1.65 10.7 0 -4.87 0 c6_ 0 0 0 -0.28 0 4.47
385
Crystal Name: cis-1,2,4-trans-3,5,6-cyclohexanehexol     Chemical Formula: C6H12O6     H-M Space Group: P21


HD View  3D View  Crystal Details
1543055		 e1_ 0 0 0 0 0 0.12 c1_ 44.45 17.45 13.08 0 -0.97 0
e2_ 0.08 0.32 0.18 0 -0.01 0 c2_ 17.45 42.9 26.53 0 -1.68 0
e3_ 0 0 0 0.08 0 0.06 c3_ 13.08 26.53 47.03 0 2.61 0
d1_ 0 0 0 0.89 0 7.45 c4_ 0 0 0 21.94 0 -2.86
d2_ -1.34 8.4 -0.67 0 0.74 0 c5_ -0.97 -1.68 2.61 0 8.11 0
d3_ 0 0 0 4.34 0 4.4 c6_ 0 0 0 -2.86 0 16.1
386
Crystal Name: Bicyclo[3.3.1]nona-2,6-diene-2,6-dicarbonitrile     Chemical Formula: C11H10N2     H-M Space Group: P21212


HD View  3D View  Crystal Details
7206960		 e1_ 0 0 0 0.01 0 0 c1_ 22.31 10.33 9.91 0 0 0
e2_ 0 0 0 0 0.02 0 c2_ 10.33 15.14 8.65 0 0 0
e3_ 0 0 0 0 0 -0.07 c3_ 9.91 8.65 18.13 0 0 0
d1_ 0 0 0 4.51 0 0 c4_ 0 0 0 1.24 0 0
d2_ 0 0 0 0 4.88 0 c5_ 0 0 0 0 4.13 0
d3_ 0 0 0 0 0 -14.97 c6_ 0 0 0 0 0 4.65
387
Crystal Name: N-methylurea     Chemical Formula: C2H6N2O     H-M Space Group: P212121


HD View  3D View  Crystal Details
7209247		 e1_ 0 0 0 0 0 0 c1_ 16.51 9.74 12.41 0 0 0
e2_ 0 0 0 0 -0.04 0 c2_ 9.74 17.82 11.27 0 0 0
e3_ 0 0 0 0 0 0.08 c3_ 12.41 11.27 26.61 0 0 0
d1_ 0 0 0 -0.8 0 0 c4_ 0 0 0 4.09 0 0
d2_ 0 0 0 0 -8.94 0 c5_ 0 0 0 0 4.76 0
d3_ 0 0 0 0 0 9.93 c6_ 0 0 0 0 0 8.07
388
Crystal Name: Diaminoguanidinium 4,5-dicyano-1,2,3-triazolate     Chemical Formula: C5H8N10     H-M Space Group: P21


HD View  3D View  Crystal Details
4301456		 e1_ 0 0 0 -0.04 0 0.03 c1_ 17.45 8.64 8.79 0 2.08 0
e2_ -0.02 -0.23 -0.06 0 -0.08 0 c2_ 8.64 18.16 16.43 0 3.62 0
e3_ 0 0 0 0.13 0 0.04 c3_ 8.79 16.43 20.64 0 4.55 0
d1_ 0 0 0 -19.99 0 33.52 c4_ 0 0 0 9.22 0 4.31
d2_ 4.87 -36.8 26.93 0 -12.04 0 c5_ 2.08 3.62 4.55 0 6.72 0
d3_ 0 0 0 18.67 0 -10.28 c6_ 0 0 0 4.31 0 3.46
389
Crystal Name: 1-methyl-4-nitroimidzole     Chemical Formula: C4H5N3O2     H-M Space Group: P1


HD View  3D View  Crystal Details
8106647		 e1_ 0.05 -0.1 0.2 -0.03 0.09 -0.05 c1_ 16.48 7.99 14.39 1.68 3.68 0.94
e2_ -0.03 -0.27 -0.1 0.07 -0.02 0.01 c2_ 7.99 29.02 10.49 0.18 2.84 3.18
e3_ 0.05 0.11 0.23 -0.15 0.15 -0.05 c3_ 14.39 10.49 27.8 -2.74 8.41 -1.76
d1_ -5.22 -5.7 10.51 6.17 5.9 -6.36 c4_ 1.68 0.18 -2.74 7.49 -3.24 2.57
d2_ 1.24 -10.9 0.11 9.39 3.82 5.87 c5_ 3.68 2.84 8.41 -3.24 9.98 -0.37
d3_ -2.91 2.3 5.56 -14.31 6.23 -1.55 c6_ 0.94 3.18 -1.76 2.57 -0.37 4.04
390
Crystal Name: Lonsdaleite     Chemical Formula: C     H-M Space Group: P63mc


HD View  3D View  Crystal Details
1101022		 e1_ 0 0 0 0 0 0 c1_ 1265.9 125.19 -11.14 0 0 -0.15
e2_ 0 0 0 0 0 0 c2_ 125.19 1265.79 -11.12 0 0 0.05
e3_ 0 0 0 0 0 0 c3_ -11.14 -11.12 1354.98 0 0 0.02
d1_ 0 0 0 0 0 0 c4_ 0 0 0 402.09 -5.48 0
d2_ 0 0 0 0 0 0 c5_ 0 0 0 -5.48 408.42 0
d3_ 0 0 0 0 0 0 c6_ -0.15 0.05 0.02 0 0 570.44
391
Crystal Name: zeta-glycine-d5     Chemical Formula: C2D5NO2     H-M Space Group: P1


HD View  3D View  Crystal Details
1546931		 e1_ -0.3 0.03 0.17 -0.04 0.35 0.19 c1_ 80.72 15.47 24.18 0.77 -8.05 -0.88
e2_ 0.04 -0.14 0.1 -0.01 0.03 0.07 c2_ 15.47 33.97 19.23 -0.28 -4.58 0.69
e3_ 0.04 0.06 0.67 0 -0.27 -0.01 c3_ 24.18 19.23 74.72 -2.31 -15.6 -0.43
d1_ -3.29 -0.35 9.27 0.14 26.39 47.5 c4_ 0.77 -0.28 -2.31 9.61 0.57 -0.75
d2_ 1.35 -6.67 3.48 0.44 3.84 19.54 c5_ -8.05 -4.58 -15.6 0.57 18.02 -0.19
d3_ -2.54 -3.14 8.63 2.2 -9.49 -2.58 c6_ -0.88 0.69 -0.43 -0.75 -0.19 4.23
392
Crystal Name: Theoretical Structure*     Chemical Formula: NA*     H-M Space Group: P21


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7200104		 e1_ 0 0 0 0.06 0 0.04 c1_ 21.9 12.78 11.5 0 -3.23 0
e2_ 0.04 0.05 0.13 0 0.05 0 c2_ 12.78 19.24 11.04 0 -1.58 0
e3_ 0 0 0 0.15 0 -0.04 c3_ 11.5 11.04 16.31 0 -2.32 0
d1_ 0 0 0 7.66 0 5.83 c4_ 0 0 0 6.36 0 1.34
d2_ 1.09 -3.74 14.13 0 30.5 0 c5_ -3.23 -1.58 -2.32 0 2.52 0
d3_ 0 0 0 26.77 0 -17.52 c6_ 0 0 0 1.34 0 4.44
393
Crystal Name: 1-Methylindoline-5-carbonitrile     Chemical Formula: C10H10N2     H-M Space Group: P21


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4102501		 e1_ 0 0 0 0.02 0 0 c1_ 14.08 10.81 13.6 0 -1.25 0
e2_ -0.02 -0.02 -0.06 0 0.04 0 c2_ 10.81 11.65 10.38 0 1.34 0
e3_ 0 0 0 -0.02 0 0.04 c3_ 13.6 10.38 21.73 0 -3.17 0
d1_ 0 0 0 9.84 0 -2.95 c4_ 0 0 0 2.38 0 0.9
d2_ 9.01 -8.78 -2.65 0 12.1 0 c5_ -1.25 1.34 -3.17 0 4.92 0
d3_ 0 0 0 -11.2 0 11.95 c6_ 0 0 0 0.9 0 4.26
394
Crystal Name: Hexanedioic acid bis(4-methylpyridine)     Chemical Formula: C18H24N2O4     H-M Space Group: P1


HD View  3D View  Crystal Details
7217223		 e1_ 0 0 0 0 0 0 c1_ 28.03 8.95 9.3 0.34 5.14 7.18
e2_ 0 0 0 0 0 0 c2_ 8.95 10.46 9.13 -0.21 0.1 0.49
e3_ 0 0.01 0 0 0 0 c3_ 9.3 9.13 20.22 -5.35 1.65 1.05
d1_ 1.61 0.85 -2.62 -5.81 1.48 -4.47 c4_ 0.34 -0.21 -5.35 4.22 -0.76 -1.61
d2_ -0.16 -1.18 1.32 2.62 -2.29 1.63 c5_ 5.14 0.1 1.65 -0.76 3.59 2.57
d3_ 0.63 1.68 -1.77 -3.39 -0.27 -1.64 c6_ 7.18 0.49 1.05 -1.61 2.57 5.82
395
Crystal Name: Pyrimidine     Chemical Formula: C4H4N2     H-M Space Group: Pna21


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4516342		 e1_ 0 0 0 0 0.02 0 c1_ 23.84 14.86 5.98 0 0 0
e2_ 0 0 0 0.01 0 0 c2_ 14.86 32.73 9.49 0 0 0
e3_ 0.07 0.02 0.04 0 0 0 c3_ 5.98 9.49 24.95 0 0 0
d1_ 0 0 0 0 -58.61 0 c4_ 0 0 0 1.92 0 0
d2_ 0 0 0 4.53 0 0 c5_ 0 0 0 0 -0.3 0
d3_ 3.43 -1.14 1.09 0 0 0 c6_ 0 0 0 0 0 6.43
396
Crystal Name: Imidazolium L-Tartrate     Chemical Formula: C7H10N2O6     H-M Space Group: P21


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7209290		 e1_ 0 0 0 0.02 0 0.02 c1_ 78.69 11.96 20.98 0 -13.35 0
e2_ 0.26 -0.02 -0.13 0 0.04 0 c2_ 11.96 14.78 7.62 0 -1.13 0
e3_ 0 0 0 -0.01 0 -0.02 c3_ 20.98 7.62 43.74 0 -11.25 0
d1_ 0 0 0 9.57 0 1.21 c4_ 0 0 0 2.24 0 0.73
d2_ 5.66 -3.65 -3.86 0 4.51 0 c5_ -13.35 -1.13 -11.25 0 15.08 0
d3_ 0 0 0 -5.34 0 -1.65 c6_ 0 0 0 0.73 0 7.28
397
Crystal Name: N-[(4-hydroxy-3-methoxyphenyl)methyl]formamide     Chemical Formula: C9H11NO3     H-M Space Group: P1


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1550336		 e1_ 0.19 0.07 0.05 0.04 0 -0.04 c1_ 20.97 15.82 11.46 0.83 1.11 1.21
e2_ -0.13 -0.09 -0.02 -0.04 0.03 0.06 c2_ 15.82 19.33 14.54 5.26 -2.65 -2.44
e3_ -0.01 -0.03 0.08 -0.03 0.05 0.02 c3_ 11.46 14.54 25.23 6.46 -0.26 -0.32
d1_ 43.92 -46.54 5.15 12.02 -27.5 -24.1 c4_ 0.83 5.26 6.46 8.16 -2.83 -1.46
d2_ -25.35 23.49 -1.07 -5.8 20.32 17.89 c5_ 1.11 -2.65 -0.26 -2.83 4.31 0.7
d3_ -4.85 0.32 6.93 -6.02 8.41 1.56 c6_ 1.21 -2.44 -0.32 -1.46 0.7 6.84
398
Crystal Name: 4-aminopyridinium hydrogen maleate     Chemical Formula: C9H10N2O4     H-M Space Group: P21


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7240726		 e1_ 0 0 0 0.03 0 0.07 c1_ 16.44 16.85 14 0 1.09 0
e2_ 0.04 0.09 -0.07 0 0.05 0 c2_ 16.85 29.76 18.54 0 1.12 0
e3_ 0 0 0 0 0 -0.01 c3_ 14 18.54 37.32 0 -0.11 0
d1_ 0 0 0 6.75 0 4.53 c4_ 0 0 0 4.82 0 0.08
d2_ 0.36 4.57 -4.29 0 20.22 0 c5_ 1.09 1.12 -0.11 0 2.03 0
d3_ 0 0 0 0.47 0 -0.73 c6_ 0 0 0 0.08 0 16.04
399
Crystal Name: Pyrazine-2-carboxamide     Chemical Formula: C5H5N3O     H-M Space Group: Pc


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4501764		 e1_ -0.11 0.02 0.13 0 0.11 0 c1_ 47.19 13.62 19.57 0 6.4 0
e2_ 0 0 0 -0.01 0 0.01 c2_ 13.62 24.3 7.87 0 0.83 0
e3_ 0.06 -0.05 0.35 0 0.09 0 c3_ 19.57 7.87 45.86 0 9.33 0
d1_ -5.64 2.61 3.11 0 8.56 0 c4_ 0 0 0 1.49 0 -0.55
d2_ 0 0 0 -9.15 0 0.86 c5_ 6.4 0.83 9.33 0 13.65 0
d3_ -1.47 -3.87 8.45 0 1.84 0 c6_ 0 0 0 -0.55 0 6.68
400
Crystal Name: Oxammite     Chemical Formula: C2H10N2O5     H-M Space Group: P21212


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9011126		 e1_ 0 0 0 -0.05 0 0 c1_ 62.77 26.83 21.46 0 0 0
e2_ 0 0 0 0 0.01 0 c2_ 26.83 64.44 26.46 0 0 0
e3_ 0 0 0 0 0 -0.06 c3_ 21.46 26.46 37.49 0 0 0
d1_ 0 0 0 -3.97 0 0 c4_ 0 0 0 12.33 0 0
d2_ 0 0 0 0 0.5 0 c5_ 0 0 0 0 11.61 0
d3_ 0 0 0 0 0 -3.64 c6_ 0 0 0 0 0 16.25