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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
401
Crystal Name: ammonium oxalate monohydrate     Chemical Formula: C2D10N2O5     H-M Space Group: P21212


HD View  3D View  Crystal Details
2107186		 e1_ 0 0 0 -0.05 0 0 c1_ 60 26.22 20.58 0 0 0
e2_ 0 0 0 0 0 0 c2_ 26.22 62.9 25.72 0 0 0
e3_ 0 0 0 0 0 -0.06 c3_ 20.58 25.72 36.33 0 0 0
d1_ 0 0 0 -3.85 0 0 c4_ 0 0 0 12.71 0 0
d2_ 0 0 0 0 0.43 0 c5_ 0 0 0 0 11.35 0
d3_ 0 0 0 0 0 -3.62 c6_ 0 0 0 0 0 16.84
402
Crystal Name: 2,4,6-tricyano-1,3,5-triazine     Chemical Formula: C6N6     H-M Space Group: P212121


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7232405		 e1_ 0 0 0 0.03 0 0 c1_ 12.88 9.95 10.91 0 0 0
e2_ 0 0 0 0 -0.01 0 c2_ 9.95 12.77 8.77 0 0 0
e3_ 0 0 0 0 0 0.03 c3_ 10.91 8.77 13.48 0 0 0
d1_ 0 0 0 39.6 0 0 c4_ 0 0 0 0.66 0 0
d2_ -0.01 0 0 0 -1.21 0 c5_ 0 0 0 0 6.14 0
d3_ -0.01 0.01 0.01 0 0 4.76 c6_ 0 0 0 0 0 5.88
403
Crystal Name: Lonsdaleite     Chemical Formula: C     H-M Space Group: P63mc


HD View  3D View  Crystal Details
1100004		 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
404
Crystal Name: Nitroaminofurazans with Azo and Azoxy Linkage     Chemical Formula: C4H2N10O7     H-M Space Group: Pc


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1520064		 e1_ 0.02 0.01 -0.03 0 -0.01 0 c1_ 23.89 18.63 10.92 0 -0.72 0
e2_ 0 0 0 0.05 0 -0.02 c2_ 18.63 22.48 8.84 0 -1.82 0
e3_ 0 -0.01 -0.11 0 -0.02 0 c3_ 10.92 8.84 27.15 0 5.93 0
d1_ 2.47 -0.24 -2.76 0 2.72 0 c4_ 0 0 0 2.76 0 -1.9
d2_ 0 0 0 18.76 0 1.92 c5_ -0.72 -1.82 5.93 0 3.84 0
d3_ 3.8 -0.95 -6.18 0 3.98 0 c6_ 0 0 0 -1.9 0 10.4
405
Crystal Name: RR-tartaric acid     Chemical Formula: C4H6O6     H-M Space Group: P21


HD View  3D View  Crystal Details
7241734		 e1_ 0 0 0 -0.19 0 0.1 c1_ 47.76 12.57 26.69 0 -9.29 0
e2_ 0.12 0.08 0.18 0 -0.08 0 c2_ 12.57 21.79 11.03 0 -3.83 0
e3_ 0 0 0 0.15 0 -0.1 c3_ 26.69 11.03 100.01 0 -26.34 0
d1_ 0 0 0 -13.86 0 8.02 c4_ 0 0 0 12.66 0 -1.92
d2_ 1.2 2.3 0.68 0 -1.96 0 c5_ -9.29 -3.83 -26.34 0 19.37 0
d3_ 0 0 0 10.58 0 -8.7 c6_ 0 0 0 -1.92 0 9.49
406
Crystal Name: benzene-dicarbonitrile     Chemical Formula: C9H3N3     H-M Space Group: P21


HD View  3D View  Crystal Details
1557858		 e1_ 0 0 0 -0.04 0 0.05 c1_ 19.9 9.12 9.23 0 1.74 0
e2_ 0.01 0.14 -0.11 0 -0.03 0 c2_ 9.12 25.87 8.55 0 0.87 0
e3_ 0 0 0 -0.14 0 -0.03 c3_ 9.23 8.55 24.86 0 6 0
d1_ 0 0 0 -9.53 0 19.83 c4_ 0 0 0 8.09 0 1.69
d2_ 0.19 8.06 -8.48 0 4.27 0 c5_ 1.74 0.87 6 0 3.63 0
d3_ 0 0 0 -16.58 0 -1.58 c6_ 0 0 0 1.69 0 3.3
407
Crystal Name: N-(benzyloxy)-2-oxo-2,3-dihydro-1H-benzimidazole-1-carboxamide     Chemical Formula: C15H13N3O3     H-M Space Group: P1


HD View  3D View  Crystal Details
7127576		 e1_ 0.1 0.09 -0.02 -0.01 -0.01 0.11 c1_ 17.42 18.78 12.3 -0.21 -0.5 7.01
e2_ 0.06 0.08 0 -0.01 -0.01 0.09 c2_ 18.78 23.69 13.47 2.93 0.31 9.14
e3_ -0.01 0 0.04 0 -0.01 0 c3_ 12.3 13.47 19.07 3.5 -2.57 0.89
d1_ 53.7 -25.78 -25.6 33.74 -17.17 -5.89 c4_ -0.21 2.93 3.5 5.73 1 1.42
d2_ -12.09 7.03 4.9 -11.53 2.1 11.63 c5_ -0.5 0.31 -2.57 1 4.58 -0.05
d3_ -65.25 32.83 30.59 -45.92 15.82 18.52 c6_ 7.01 9.14 0.89 1.42 -0.05 10.36
408
Crystal Name: Pyridine-N-oxide     Chemical Formula: C5H5NO     H-M Space Group: P41212


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2105866		 e1_ 0 0 0 0.01 0 0 c1_ 18.14 11.25 13.38 0 0 0
e2_ 0 0 0 0 -0.01 0 c2_ 11.25 18.14 13.38 0 0 0
e3_ 0 0 0 0 0 0 c3_ 13.38 13.38 15.25 0 0 0
d1_ 0 0 0 1.9 0 0 c4_ 0 0 0 5.48 0 0
d2_ 0 0 0 0 -1.9 0 c5_ 0 0 0 0 5.48 0
d3_ 0 0 0 0 0 0 c6_ 0 0 0 0 0 3.78
409
Crystal Name: Trans-4-(Styryl)pyridine     Chemical Formula: C13H11N     H-M Space Group: Pc


HD View  3D View  Crystal Details
4109988		 e1_ -0.2 0 -0.04 0 0.08 0 c1_ 36.11 10.82 15.59 0 -10.31 0
e2_ 0 0 0 0 0 -0.01 c2_ 10.82 12.85 11.63 0 1.15 0
e3_ 0.12 -0.01 0 0 -0.05 0 c3_ 15.59 11.63 14.25 0 -1.35 0
d1_ -7.67 5.58 1.17 0 -0.23 0 c4_ 0 0 0 5.99 0 1.58
d2_ 0 0 0 1.5 0 -6.19 c5_ -10.31 1.15 -1.35 0 6.45 0
d3_ 6.95 -0.22 -7.23 0 1.48 0 c6_ 0 0 0 1.58 0 2.04
410
Crystal Name: 8-methylenehexahydro-6H-cyclopenta[c]furo[2,3-d]pyran-2(3H)-one     Chemical Formula: C11H14O3     H-M Space Group: P1


HD View  3D View  Crystal Details
4036254		 e1_ 0.13 -0.03 -0.03 -0.02 -0.04 -0.02 c1_ 21.99 11.66 13.51 1.86 0.42 0.84
e2_ 0 -0.02 0.08 -0.06 -0.03 0.03 c2_ 11.66 18.98 6.89 1.49 -1.73 1.15
e3_ 0.05 0 -0.14 0.02 0.02 -0.03 c3_ 13.51 6.89 23.66 -4.14 -1.07 -0.88
d1_ 20.08 -8.39 -13.4 -15.7 -9.37 -2.56 c4_ 1.86 1.49 -4.14 5.22 1.53 1.21
d2_ 0.23 -1.87 2.15 -10.61 -1.62 6.81 c5_ 0.42 -1.73 -1.07 1.53 5.92 -0.12
d3_ 13.95 -1.42 -15.64 -12.48 1.44 -5.81 c6_ 0.84 1.15 -0.88 1.21 -0.12 6.4
411
Crystal Name: L-Aspartic acid     Chemical Formula: C4H7NO4     H-M Space Group: P21


HD View  3D View  Crystal Details
2015971		 e1_ 0 0 0 0.13 0 -0.13 c1_ 46.92 19.17 19.64 0 -8.91 0
e2_ 0.05 -0.01 -0.07 0 0.04 0 c2_ 19.17 31.88 14.14 0 -4.88 0
e3_ 0 0 0 -0.03 0 0.02 c3_ 19.64 14.14 103.33 0 -29.23 0
d1_ 0 0 0 8.52 0 -13.2 c4_ 0 0 0 16 0 0.32
d2_ 2.19 -1.05 -0.27 0 2.56 0 c5_ -8.91 -4.88 -29.23 0 17.77 0
d3_ 0 0 0 -2.01 0 1.98 c6_ 0 0 0 0.32 0 10.29
412
Crystal Name: (E)-1-Naphthaldehyde oxime     Chemical Formula: C11H9NO     H-M Space Group: P21


HD View  3D View  Crystal Details
2242380		 e1_ 0 0 0 0.01 0 0 c1_ 20.27 13.24 14.47 0 -2.67 0
e2_ 0 0.03 0.01 0 0.01 0 c2_ 13.24 17.32 14.53 0 2.19 0
e3_ 0 0 0 -0.03 0 0 c3_ 14.47 14.53 14.44 0 -0.06 0
d1_ 0 0 0 2.52 0 -0.36 c4_ 0 0 0 4.42 0 2.31
d2_ 0.47 8.32 -8.33 0 -1.72 0 c5_ -2.67 2.19 -0.06 0 5.57 0
d3_ 0 0 0 -8.62 0 3.16 c6_ 0 0 0 2.31 0 4.85
413
Crystal Name: 2-amino-3-(4-hydroxyphenyl)propanoic acid     Chemical Formula: C9H11NO3     H-M Space Group: P21


HD View  3D View  Crystal Details
1566834		 e1_ 0 0 0 0.02 0 0.03 c1_ 20.61 13.68 19.01 0 1.21 0
e2_ 0.03 0.38 0.01 0 0.01 0 c2_ 13.68 50.32 13.63 0 2.17 0
e3_ 0 0 0 0.03 0 0.03 c3_ 19.01 13.63 32.06 0 6.52 0
d1_ 0 0 0 3.69 0 8.58 c4_ 0 0 0 2.98 0 0.88
d2_ -2.39 8.67 -1.97 0 0.43 0 c5_ 1.21 2.17 6.52 0 6.22 0
d3_ 0 0 0 7.31 0 9.18 c6_ 0 0 0 0.88 0 2.59
414
Crystal Name: 4-aminopyridinium hydrogen maleate     Chemical Formula: C9H10N2O4     H-M Space Group: P21


HD View  3D View  Crystal Details
4514132		 e1_ 0 0 0 0.02 0 0.08 c1_ 17.5 18.13 13.52 0 0.85 0
e2_ 0.04 0.07 -0.07 0 0.03 0 c2_ 18.13 31.1 18.02 0 1.06 0
e3_ 0 0 0 -0.01 0 -0.01 c3_ 13.52 18.02 35.67 0 -0.27 0
d1_ 0 0 0 4.12 0 5.22 c4_ 0 0 0 4.4 0 0.13
d2_ 0.85 3.77 -4.2 0 12.64 0 c5_ 0.85 1.06 -0.27 0 2.28 0
d3_ 0 0 0 -1.13 0 -0.76 c6_ 0 0 0 0.13 0 15.62
415
Crystal Name: pyrone     Chemical Formula: C5H4O2     H-M Space Group: Pna21


HD View  3D View  Crystal Details
2010290		 e1_ 0 0 0 0 0.04 0 c1_ 24.63 12.34 17.39 0 0 0
e2_ 0 0 0 0.11 0 0 c2_ 12.34 14.35 9.39 0 0 0
e3_ 0.08 0.01 0.16 0 0 0 c3_ 17.39 9.39 18.32 0 0 0
d1_ 0 0 0 0 5.78 0 c4_ 0 0 0 4.13 0 0
d2_ 0 0 0 25.5 0 0 c5_ 0 0 0 0 7.47 0
d3_ -6.59 -4.68 17.12 0 0 0 c6_ 0 0 0 0 0 2.4
416
Crystal Name: Substituted 1,3-dienes     Chemical Formula: C19H20O4     H-M Space Group: P1


HD View  3D View  Crystal Details
1503104		 e1_ 0.11 -0.01 0.01 0 0.01 0.01 c1_ 17.48 9 8.41 1.01 0.58 1.2
e2_ 0 0.01 0 -0.02 -0.01 0.07 c2_ 9 20.11 12.68 -2.33 1.2 1.15
e3_ 0.02 0 -0.02 0.01 0.07 -0.02 c3_ 8.41 12.68 19.17 -2.94 1.14 -0.65
d1_ 9.37 -3.17 -2.45 -2.35 6.7 -8.62 c4_ 1.01 -2.33 -2.94 9.37 -2.22 -1.16
d2_ 43.99 45.87 -91.14 2.82 393.63 -538.66 c5_ 0.58 1.2 1.14 -2.22 3.79 2.73
d3_ -42.91 -44.72 88.19 -1.23 -380.06 542.38 c6_ 1.2 1.15 -0.65 -1.16 2.73 2.17
417
Crystal Name: graphene monoxide     Chemical Formula: C4O4     H-M Space Group: C222


HD View  3D View  Crystal Details
1568395		 e1_ 0 0 0 0 0 0 c1_ 71.6 29.14 -0.34 0 0 0
e2_ 0 0 0 0 0 0 c2_ 29.14 48.56 -0.32 0 0 0
e3_ 0 0 0 0 0 -0.01 c3_ -0.34 -0.32 -0.43 0 0 0
d1_ 0 0 0 -0.19 0 0 c4_ 0 0 0 -0.32 0 0
d2_ 0 0 0 0 29.75 0 c5_ 0 0 0 0 -0.08 0
d3_ 0 0 0 0 0 -0.31 c6_ 0 0 0 0 0 33.35
418
Crystal Name: Oxammite     Chemical Formula: C2H10N2O5     H-M Space Group: P21212


HD View  3D View  Crystal Details
9011128		 e1_ 0 0 0 -0.05 0 0 c1_ 62.53 26.36 21.56 0 0 0
e2_ 0 0 0 0 0.01 0 c2_ 26.36 62.91 25.85 0 0 0
e3_ 0 0 0 0 0 -0.06 c3_ 21.56 25.85 37.25 0 0 0
d1_ 0 0 0 -3.84 0 0 c4_ 0 0 0 12.45 0 0
d2_ 0 0 0 0 0.54 0 c5_ 0 0 0 0 11.51 0
d3_ 0 0 0 0 0 -3.73 c6_ 0 0 0 0 0 16.23
419
Crystal Name: 1-amino-5-methyltetrazole     Chemical Formula: C2H5N5     H-M Space Group: P212121


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7058949		 e1_ 0 0 0 -0.03 0 0 c1_ 11.04 8.34 6.76 0 0 0
e2_ 0 0 0 0 -0.09 0 c2_ 8.34 8.39 5.14 0 0 0
e3_ 0 0 0 0 0 -0.04 c3_ 6.76 5.14 28.33 0 0 0
d1_ 0 0 0 -6.68 0 0 c4_ 0 0 0 4.41 0 0
d2_ 0 0 0 0 -81.05 0 c5_ 0 0 0 0 1.13 0
d3_ 0 0 0 0 0 -7.05 c6_ 0 0 0 0 0 6.27
420
Crystal Name: C6 H14 N2     Chemical Formula: (+-)-trans-1,2-Diaminocyclohexane     H-M Space Group: P21212


HD View  3D View  Crystal Details
7206641		 e1_ 0 0 0 -0.02 0 0 c1_ 17.5 7.59 9.51 0 0 0
e2_ 0 0 0 0 0.02 0 c2_ 7.59 24.09 2.69 0 0 0
e3_ 0 0 0 0 0 -0.04 c3_ 9.51 2.69 22.29 0 0 0
d1_ 0 0 0 -4.04 0 0 c4_ 0 0 0 3.83 0 0
d2_ 0 0 0 0 3.52 0 c5_ 0 0 0 0 5.77 0
d3_ 0 0 0 0 0 -3.53 c6_ 0 0 0 0 0 10.44
421
Crystal Name: 2-Methylbenzylammonium Formate     Chemical Formula: C9H13NO2     H-M Space Group: P21


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7230287		 e1_ 0 0 0 0 0 -0.05 c1_ 37.47 10.31 8.63 0 0.64 0
e2_ -0.01 -0.07 0 0 0 0 c2_ 10.31 25.23 9.71 0 1.34 0
e3_ 0 0 0 -0.02 0 -0.03 c3_ 8.63 9.71 17.68 0 1.24 0
d1_ 0 0 0 -0.19 0 -24.67 c4_ 0 0 0 3.2 0 0.01
d2_ 0.45 -3.81 1.85 0 -0.78 0 c5_ 0.64 1.34 1.24 0 1.63 0
d3_ 0 0 0 -4.69 0 -12.98 c6_ 0 0 0 0.01 0 2.12
422
Crystal Name: 4-Cyano-1-methylpyridinium nitrate     Chemical Formula: C7H7N3O3     H-M Space Group: Pmn21


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2237865		 e1_ 0 0 0 0 0.06 0 c1_ 33.37 9.96 14.7 0 0 0
e2_ 0 0 0 -0.06 0 0 c2_ 9.96 12.92 9.46 0 0 0
e3_ 0.06 0 -0.06 0 0 0 c3_ 14.7 9.46 23.9 0 0 0
d1_ 0 0 0 0 11.67 0 c4_ 0 0 0 5.19 0 0
d2_ 0 0 0 -10.73 0 0 c5_ 0 0 0 0 5.04 0
d3_ 3.62 0.9 -4.96 0 0 0 c6_ 0 0 0 0 0 1.41
423
Crystal Name: S-(+)-2-methylpiperazine     Chemical Formula: C5H12N2     H-M Space Group: P21


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2105466		 e1_ 0 0 0 -0.01 0 0.01 c1_ 23.84 3.42 1.66 0 -0.16 0
e2_ 0 0.01 0.01 0 0 0 c2_ 3.42 16.52 1.45 0 -0.77 0
e3_ 0 0 0 0 0 0.01 c3_ 1.66 1.45 16.57 0 -0.03 0
d1_ 0 0 0 -10.58 0 1.03 c4_ 0 0 0 0.55 0 0.15
d2_ 0.06 0.5 0.5 0 0.18 0 c5_ -0.16 -0.77 -0.03 0 3.32 0
d3_ 0 0 0 7.55 0 0.48 c6_ 0 0 0 0.15 0 8.39
424
Crystal Name: 3'-O-acetyl-2'-deoxy-5-methoxymethyluridine     Chemical Formula: C13H18N2O7     H-M Space Group: P1


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2101110		 e1_ -0.04 0 -0.05 0.01 0.01 -0.03 c1_ 23.3 8.72 14.96 -0.75 -7.21 0.04
e2_ -0.02 -0.01 0.04 0.01 -0.02 0.01 c2_ 8.72 31.38 11.24 0.45 -2.85 2.66
e3_ 0.03 -0.05 0.02 -0.05 -0.07 -0.01 c3_ 14.96 11.24 18.2 3.17 -3.75 -3.32
d1_ 4.49 4.98 -12.54 -1.29 0.74 -17.65 c4_ -0.75 0.45 3.17 6.44 -0.66 -3.47
d2_ -10.03 -4.27 14.89 -0.35 -4.41 13.57 c5_ -7.21 -2.85 -3.75 -0.66 10.61 -0.05
d3_ -5.74 -2.45 6.93 -16.83 -9.63 -6.91 c6_ 0.04 2.66 -3.32 -3.47 -0.05 5.06
425
Crystal Name: 4-methoxy-1-naphthol     Chemical Formula: C11H10O2     H-M Space Group: P21


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2017439		 e1_ 0 0 0 -0.01 0 0.03 c1_ 28.07 12.38 13.85 0 -4.85 0
e2_ 0.02 0.06 0.04 0 -0.03 0 c2_ 12.38 15.98 12.23 0 3.15 0
e3_ 0 0 0 0 0 0 c3_ 13.85 12.23 16.54 0 -3.98 0
d1_ 0 0 0 -3.69 0 5.11 c4_ 0 0 0 5.26 0 1.12
d2_ -13.33 59 -43.86 0 -56.37 0 c5_ -4.85 3.15 -3.98 0 8.05 0
d3_ 0 0 0 0.21 0 -0.38 c6_ 0 0 0 1.12 0 7.04