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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
476
Crystal Name: Perdeuteroalloxan     Chemical Formula: C4D2N2O4     H-M Space Group: P212121


HD View  3D View  Crystal Details
7201829		 e1_ 0 0 0 0.07 0 0 c1_ 19.52 17.65 12.59 0 0 0
e2_ 0 0 0 0 0.07 0 c2_ 17.65 25.63 16.84 0 0 0
e3_ 0 0 0 0 0 0.08 c3_ 12.59 16.84 24.64 0 0 0
d1_ 0 0 0 5.81 0 0 c4_ 0 0 0 11.71 0 0
d2_ 0 0 0 0 5.09 0 c5_ 0 0 0 0 14.53 0
d3_ 0 0 0 0 0 9.04 c6_ 0 0 0 0 0 8.46
477
Crystal Name: Graphite     Chemical Formula: C     H-M Space Group: P63mc


HD View  3D View  Crystal Details
9012230		 e1_ 0 0 0 0 0 0 c1_ 1158.51 155.35 1 0.01 0.01 -0.08
e2_ 0 0 0 0 0 0 c2_ 155.35 1158.64 1.09 0 -0.01 -0.04
e3_ 0 0 0 0 0 0 c3_ 1 1.09 -15.02 0.03 -0.02 -0.07
d1_ 0 0 0 -0.01 -0.01 0 c4_ 0.01 0 0.03 -3.78 5.43 -0.01
d2_ 0 0 -0.01 0 -0.01 0 c5_ 0.01 -0.01 -0.02 5.43 2.49 -0
d3_ 0 0 0.08 0 0 0 c6_ -0.08 -0.04 -0.07 -0.01 -0 501.59
478
Crystal Name: 4-methoxyquinazoline     Chemical Formula: C9H8N2O     H-M Space Group: P21


HD View  3D View  Crystal Details
2240247		 e1_ 0 0 0 -0.02 0 -0.02 c1_ 20.48 9.53 12.93 0 -4.7 0
e2_ -0.04 -0.02 -0.01 0 0.01 0 c2_ 9.53 17.45 11.45 0 0.24 0
e3_ 0 0 0 -0.05 0 -0.04 c3_ 12.93 11.45 20.05 0 -0.14 0
d1_ 0 0 0 -0.82 0 -6.06 c4_ 0 0 0 4.96 0 1.81
d2_ -3.78 -0.24 2.04 0 -1.85 0 c5_ -4.7 0.24 -0.14 0 4.18 0
d3_ 0 0 0 -7.83 0 -7.64 c6_ 0 0 0 1.81 0 2.92
479
Crystal Name: 6,6-dimethy1-3-oxa-4-azatricyclo[5.2.1.0(1.5)]dec-4-ene     Chemical Formula: C10H15NO     H-M Space Group: P21


HD View  3D View  Crystal Details
1559513		 e1_ 0 0 0 0.13 0 -0.08 c1_ 12.04 2.15 1.64 0 -1.14 0
e2_ -0.56 -1.71 -0.56 0 -0.84 0 c2_ 2.15 11.93 6.08 0 -0.92 0
e3_ 0 0 0 -0.1 0 0.3 c3_ 1.64 6.08 7.64 0 -1.6 0
d1_ 0 0 0 14.7 0 11.71 c4_ 0 0 0 -5.72 0 18.47
d2_ 45.94 -232.91 305.83 0 975.07 0 c5_ -1.14 -0.92 -1.6 0 -0.53 0
d3_ 0 -0.01 0.01 14.29 0.03 -1.04 c6_ 0 0 0 18.47 0 -29.91
480
Crystal Name: 2-(4-hydroxyphenoxy)propanoic acid     Chemical Formula: C9H10O4     H-M Space Group: P21


HD View  3D View  Crystal Details
2228604		 e1_ 0 0 0 0.01 0 0.06 c1_ 27.59 9.34 9.78 0 -2.32 0
e2_ -0.01 0.06 0.01 0 0.03 0 c2_ 9.34 12.24 12.05 0 2.26 0
e3_ 0 0 0 0.05 0 0.04 c3_ 9.78 12.05 17.56 0 0.68 0
d1_ 0 0 0 -1.98 0 7.54 c4_ 0 0 0 10.48 0 4.68
d2_ -2.57 15.8 -8.92 0 -1.87 0 c5_ -2.32 2.26 0.68 0 5.01 0
d3_ 0 0 0 3.34 0 2.3 c6_ 0 0 0 4.68 0 9.02
481
Crystal Name: 3,6-dihydroxy-4,5-dimethylbenzene-1,2-dicarbaldehyde     Chemical Formula: C10H10O4     H-M Space Group: P21


HD View  3D View  Crystal Details
2242638		 e1_ 0 0 0 0 0 -0.03 c1_ 17.84 14.91 13.93 0 -4.89 0
e2_ 0 -0.01 0.02 0 0 0 c2_ 14.91 20.05 5.65 0 -0.38 0
e3_ 0 0 0 0.02 0 0.02 c3_ 13.93 5.65 20 0 -6.05 0
d1_ -0.01 0.01 0.01 -0.77 0 -2.34 c4_ 0 0 0 5.09 0 -0.2
d2_ -8.4 4.36 5.7 0 -0.18 0 c5_ -4.89 -0.38 -6.05 0 8.26 0
d3_ 0 0 0 3.88 0 1.37 c6_ 0 0 0 -0.2 0 12.2
482
Crystal Name: Methyl 2,4-anhydro-5-azido-5,6-dideoxy-L-altronate     Chemical Formula: C7H11N3O4     H-M Space Group: P21


HD View  3D View  Crystal Details
2204176		 e1_ 0 0 0 0.01 0 -0.08 c1_ 9.28 13.81 11.77 0 -1.61 0
e2_ 0.11 -0.15 -0.07 0 0.01 0 c2_ 13.81 15.65 -6.54 0 0.99 0
e3_ 0 0 0 -0.12 0 -0.07 c3_ 11.77 -6.54 0.2 0 2.29 0
d1_ 0 0 0 17.33 0 -47.3 c4_ 0 0 0 1.19 0 0.21
d2_ -4.55 -0.17 11.79 0 -10.01 0 c5_ -1.61 0.99 2.29 0 2 0
d3_ 0 0 0 -98.57 0 -29.83 c6_ 0 0 0 0.21 0 1.82
483
Crystal Name: 2,5-Dinitrophenol     Chemical Formula: C6H4N2O5     H-M Space Group: P21


HD View  3D View  Crystal Details
7240630		 e1_ 0 0 0 0.03 0 -0.02 c1_ 24.68 12.96 16.13 0 -7.96 0
e2_ 0.01 -0.01 -0.01 0 0.02 0 c2_ 12.96 15.19 12.58 0 -1.49 0
e3_ 0 0 0 -0.01 0 0.03 c3_ 16.13 12.58 16.79 0 -2.09 0
d1_ 0 0 0 6.5 0 -8.74 c4_ 0 0 0 8.76 0 2.97
d2_ 21.25 -2.73 -15.61 0 28.46 0 c5_ -7.96 -1.49 -2.09 0 5.28 0
d3_ 0 0 0 -4.74 0 9.18 c6_ 0 0 0 2.97 0 4.51
484
Crystal Name: 1,4-Dihydroxy-4-phenylbutan-2-one     Chemical Formula: C10H12O3     H-M Space Group: P21


HD View  3D View  Crystal Details
2211672		 e1_ 0 0 0 -0.02 0 0.07 c1_ 53.26 12.25 15.39 0 -5.05 0
e2_ -0.15 0.1 0 0 0.02 0 c2_ 12.25 15.65 10.64 0 1.18 0
e3_ 0 0 0 -0.03 0 -0.07 c3_ 15.39 10.64 19.56 0 -2.04 0
d1_ 0 0 0 -12.74 0 17.22 c4_ 0 0 0 3.62 0 1.46
d2_ -5.72 14.58 -4.4 0 -8.12 0 c5_ -5.05 1.18 -2.04 0 4.91 0
d3_ 0 0 0 -2.36 0 -12.47 c6_ 0 0 0 1.46 0 5.08
485
Crystal Name: Glycine     Chemical Formula: C2H5NO2     H-M Space Group: P21


HD View  3D View  Crystal Details
4513001		 e1_ 0 0 0 -0.11 0 0.22 c1_ 65.2 13.68 21.42 0 -9.25 0
e2_ 0.01 -0.12 0.09 0 -0.06 0 c2_ 13.68 28.37 15.14 0 -2.33 0
e3_ 0 0 0 0.01 0 -0.06 c3_ 21.42 15.14 79.38 0 -20.24 0
d1_ 0 0 0 -18.59 0 49.03 c4_ 0 0 0 8.83 0 1.09
d2_ 0.47 -5.5 1.54 0 -1.99 0 c5_ -9.25 -2.33 -20.24 0 18.23 0
d3_ 0 0 0 3.21 0 -12.85 c6_ 0 0 0 1.09 0 4.98
486
Crystal Name: (4-Methylimidazolin-2-yl)phenol     Chemical Formula: C10H12N2O     H-M Space Group: P21


HD View  3D View  Crystal Details
1551598		 e1_ 0 0 0 0 0 -0.03 c1_ 36.22 15.52 10.52 0 2.36 0
e2_ -0.12 0.01 -0.01 0 -0.01 0 c2_ 15.52 24.25 11.69 0 -0.03 0
e3_ 0 0 0 0 0 0.02 c3_ 10.52 11.69 14.16 0 1.08 0
d1_ 0 0 0 -2.11 0 -4.22 c4_ 0 0 0 1.79 0 -0.57
d2_ -4.92 3.91 -0.38 0 1.3 0 c5_ 2.36 -0.03 1.08 0 2.77 0
d3_ 0 0 0 2.81 0 3.27 c6_ 0 0 0 -0.57 0 6.53
487
Crystal Name: Pregnenolone     Chemical Formula: C21H32O2     H-M Space Group: P21


HD View  3D View  Crystal Details
5000079		 e1_ 0 0 0 -0.03 0 0.46 c1_ 14.13 11.3 19.87 0 -5.85 0
e2_ -0.08 -0.02 1 0 -0.27 0 c2_ 11.3 47.66 37.1 0 -7.29 0
e3_ 0 0 0 -0.53 0 -0.37 c3_ 19.87 37.1 75.07 0 -11.5 0
d1_ 0 0 0 -788.51 0 -2822.86 c4_ 0 0 0 40.94 0 -11.42
d2_ -76.79 -20.75 23.93 0 -130.14 0 c5_ -5.85 -7.29 -11.5 0 4.59 0
d3_ 0 0 0 885.72 0 3220.66 c6_ 0 0 0 -11.42 0 3.03
488
Crystal Name: Methanol     Chemical Formula: CH4O     H-M Space Group: Cmc21


HD View  3D View  Crystal Details
4503067		 e1_ 0 0 0 0 8.1 0 c1_ -37.6 24.98 -15.84 0 0 0
e2_ 0 0 0 0.04 0 0 c2_ 24.98 -40.17 6.81 0 0 0
e3_ 1 -1.89 0.78 0 0 0 c3_ -15.84 6.81 -25.89 0 0 0
d1_ 0 0 0 0 -492.32 0 c4_ 0 0 0 -21.13 0 0
d2_ -0.03 0 -0.01 -1.67 0 0 c5_ 0 0 0 0 -16.45 0
d3_ 23.37 56.63 -29.41 0 0 0 c6_ 0 0 0 0 0 -27.24
489
Crystal Name: Aminopyridinium hydrogen maleate     Chemical Formula: C9H10N2O4     H-M Space Group: P21


HD View  3D View  Crystal Details
2013515		 e1_ 0 0 0 -0.04 0 -0.1 c1_ 16.13 16.97 13.68 0 0.98 0
e2_ -0.05 -0.08 0.06 0 -0.05 0 c2_ 16.97 28.55 17.56 0 1.02 0
e3_ 0 0 0 -0.01 0 0.01 c3_ 13.68 17.56 33.21 0 -0.02 0
d1_ 0 0 0 -12.7 0 -6.86 c4_ 0 0 0 3.76 0 -0.58
d2_ -0.98 -4.37 4.54 0 -20.39 0 c5_ 0.98 1.02 -0.02 0 2.09 0
d3_ 0 0 0 -1.33 0 0.38 c6_ 0 0 0 -0.58 0 15.05
490
Crystal Name: hydroxyammonium 6-amino-N-nitro[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-3-aminide     Chemical Formula: C3H6N10O3     H-M Space Group: P1


HD View  3D View  Crystal Details
4517675		 e1_ 0.04 -0.05 0.09 -0.08 -0.06 0.07 c1_ 24.19 23.5 18.57 -2.19 -1.55 -4.24
e2_ 0.04 0.42 0.18 -0.24 -0.03 0.07 c2_ 23.5 78.16 32.02 -9.99 -7.89 -17.79
e3_ -0.15 -0.06 -0.2 0.02 0.13 -0.07 c3_ 18.57 32.02 44.24 -16.96 -8.09 1.6
d1_ 4.37 -1.76 -1.46 -4.11 -6.71 3.43 c4_ -2.19 -9.99 -16.96 15.34 4.62 -4.8
d2_ -0.29 10.94 -9.79 -16.31 3.47 13.82 c5_ -1.55 -7.89 -8.09 4.62 9.95 1.08
d3_ -5.3 -0.32 -3.35 -11.82 15.99 -11.41 c6_ -4.24 -17.79 1.6 -4.8 1.08 14.3
491
Crystal Name: L-Aspartic acid     Chemical Formula: C4H7NO4     H-M Space Group: P21


HD View  3D View  Crystal Details
5000004		 e1_ 0 0 0 0.03 0 -0.05 c1_ 122.3 15.99 14.19 0 -17.77 0
e2_ -0.05 0 0.05 0 0.01 0 c2_ 15.99 30.47 15.73 0 -6.14 0
e3_ 0 0 0 -0.12 0 0.15 c3_ 14.19 15.73 38.58 0 -8.66 0
d1_ 0 0 0 2.72 0 -3.31 c4_ 0 0 0 11.12 0 0.8
d2_ -0.36 -0.47 1.98 0 1.74 0 c5_ -17.77 -6.14 -8.66 0 11.78 0
d3_ 0 0 0 -11.65 0 10.49 c6_ 0 0 0 0.8 0 15.1
492
Crystal Name: tetrazole     Chemical Formula: CH2N4     H-M Space Group: P1


HD View  3D View  Crystal Details
2006099		 e1_ 0.06 0.2 0.3 -0.17 -0.12 0.18 c1_ 18.64 13.38 11.55 -1.75 -1.12 4.29
e2_ 0.11 0.35 0.4 -0.12 -0.11 0.15 c2_ 13.38 28.82 22.63 -0.69 -1.53 8.08
e3_ -0.14 -0.17 -0.67 0.62 0.41 -0.17 c3_ 11.55 22.63 87.13 -18.21 -18.57 12.52
d1_ -7.33 -1.36 3.94 -47.81 69.61 39.22 c4_ -1.75 -0.69 -18.21 17.32 11.52 -2.26
d2_ -4.43 13.71 -2.55 5.13 -20.44 5.88 c5_ -1.12 -1.53 -18.57 11.52 8.81 -3.1
d3_ 0.25 -2.08 0.77 47.54 -19.64 -15.45 c6_ 4.29 8.08 12.52 -2.26 -3.1 7.3
493
Crystal Name: (3S,6S)-3-isopropyl-6-methyl-morpholine-2,5-dione     Chemical Formula: C8H13NO3     H-M Space Group: P21


HD View  3D View  Crystal Details
7006433		 e1_ 0 0 0 0.02 0 -0.04 c1_ 24.74 12.04 6.89 0 -2.12 0
e2_ 0.02 -0.11 0.01 0 0.02 0 c2_ 12.04 22.3 9.09 0 1.32 0
e3_ 0 0 0 -0.08 0 0.01 c3_ 6.89 9.09 20.33 0 1.27 0
d1_ 0 0 0 2.96 0 -4.9 c4_ 0 0 0 8.01 0 0.78
d2_ 5.58 -9.37 2.3 0 8.46 0 c5_ -2.12 1.32 1.27 0 4.38 0
d3_ 0 0 0 -10.69 0 2.42 c6_ 0 0 0 0.78 0 7.65
494
Crystal Name: 3-acetamido-2-nitrobenzyl acetate     Chemical Formula: C11H12N2O5     H-M Space Group: P1


HD View  3D View  Crystal Details
2007300		 e1_ -0.17 -0.05 0.08 -0.01 -0.03 -0.08 c1_ 29.4 13.23 11.52 0.13 1.85 2.27
e2_ -0.08 -0.06 -0.02 0.03 0 -0.02 c2_ 13.23 15.01 11.17 1.3 0.87 2.77
e3_ 0.05 -0.02 0.09 -0.07 -0.03 -0.01 c3_ 11.52 11.17 31.02 -1.92 1.05 0.26
d1_ -7.64 3.03 4.21 -2.57 -2.87 -11.16 c4_ 0.13 1.3 -1.92 4.4 -0.39 -0.14
d2_ -1.08 -6.11 2.59 9.53 3.23 0 c5_ 1.85 0.87 1.05 -0.39 3.17 1.01
d3_ 3.34 -4.62 2.92 -14.59 -13.07 0.74 c6_ 2.27 2.77 0.26 -0.14 1.01 6.01
495
Crystal Name: Pyrimidine     Chemical Formula: C4H4N2     H-M Space Group: Pna21


HD View  3D View  Crystal Details
4516352		 e1_ 0 0 0 0 0.02 0 c1_ 22.82 14.31 5.36 0 0 0
e2_ 0 0 0 0.01 0 0 c2_ 14.31 32.09 9.38 0 0 0
e3_ 0.08 0.03 0.04 0 0 0 c3_ 5.36 9.38 24.54 0 0 0
d1_ 0 0 0 0 -77.07 0 c4_ 0 0 0 1.79 0 0
d2_ 0 0 0 5.01 0 0 c5_ 0 0 0 0 -0.27 0
d3_ 3.87 -1.25 1.18 0 0 0 c6_ 0 0 0 0 0 6
496
Crystal Name: Hydrazium carboxylate     Chemical Formula: CH4N2O2     H-M Space Group: P212121


HD View  3D View  Crystal Details
7106942		 e1_ 0 0 0 0.18 0 0 c1_ 80.41 17.25 27.32 0 0 0
e2_ 0 0 0 0 -0.14 0 c2_ 17.25 33.17 26.05 0 0 0
e3_ 0 0 0 0 0 -0.1 c3_ 27.32 26.05 42.09 0 0 0
d1_ 0 0 0 10.54 0 0 c4_ 0 0 0 16.83 0 0
d2_ 0 0 0 0 -8.71 0 c5_ 0 0 0 0 16.41 0
d3_ 0 0 0 0 0 -10.02 c6_ 0 0 0 0 0 10.12
497
Crystal Name: (+-)-cis-6-Acetylamino-5-hydroxy-1,3-dioxepane     Chemical Formula: C7H13NO4     H-M Space Group: Pc


HD View  3D View  Crystal Details
2000799		 e1_ 0.03 0.04 0.13 0 0.05 0 c1_ 20.05 8.24 12.34 0 3.15 0
e2_ 0 0 0 -0.02 0 0.06 c2_ 8.24 25.34 11.42 0 -4.15 0
e3_ 0.1 0.03 0.04 0 0.03 0 c3_ 12.34 11.42 24.51 0 4.42 0
d1_ -3.68 1.26 5.66 0 5.9 0 c4_ 0 0 0 9.58 0 -3.66
d2_ 0 0 0 1.56 0 10.73 c5_ 3.15 -4.15 4.42 0 7.23 0
d3_ 5.16 1.43 -2.3 0 4.71 0 c6_ 0 0 0 -3.66 0 5.97
498
Crystal Name: L-Aspartic acid     Chemical Formula: C4H7NO4     H-M Space Group: P21


HD View  3D View  Crystal Details
2015972		 e1_ 0 0 0 0.13 0 -0.13 c1_ 47.65 19.59 19.67 0 -8.83 0
e2_ 0.05 0 -0.06 0 0.03 0 c2_ 19.59 31.26 14.46 0 -5.4 0
e3_ 0 0 0 -0.03 0 0.02 c3_ 19.67 14.46 105.34 0 -29.52 0
d1_ 0 0 0 8.27 0 -13.45 c4_ 0 0 0 16.16 0 0.23
d2_ 1.73 -0.71 -0.26 0 1.99 0 c5_ -8.83 -5.4 -29.52 0 17.58 0
d3_ 0 0 0 -1.93 0 1.77 c6_ 0 0 0 0.23 0 10.18
499
Crystal Name: Ammonium oxalate monohydrate (Oxammite)     Chemical Formula: (NH4)2(CO2)2(H2O)     H-M Space Group: P21212


HD View  3D View  Crystal Details
1011115		 e1_ 0 0 0 0.04 0 0 c1_ 6.99 3.45 0.97 0 0 0
e2_ 0 0 0 0 0.01 0 c2_ 3.45 6.18 -0.92 0 0 0
e3_ 0 0 0 0 0 0.02 c3_ 0.97 -0.92 9.26 0 0 0
d1_ 0 0 0 -18.48 0 0 c4_ 0 0 0 -1.93 0 0
d2_ 0 0 0 0 -7.08 0 c5_ 0 0 0 0 -1.07 0
d3_ 0 0 0 0 0 -10.86 c6_ 0 0 0 0 0 -1.43
500
Crystal Name: urea     Chemical Formula: CH4N2O     H-M Space Group: P-421m


HD View  3D View  Crystal Details
1566516		 e1_ 0 0 0 0.08 0 0 c1_ 13.47 14.82 12.23 0 0 0
e2_ 0 0 0 0 0.08 0 c2_ 14.82 13.47 12.23 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 12.23 12.23 70.29 0 0 0
d1_ 0 0 0 9.48 0 0 c4_ 0 0 0 8.13 0 0
d2_ 0 0 0 0 9.48 0 c5_ 0 0 0 0 8.13 0
d3_ 0 0 0 0 0 -1.69 c6_ 0 0 0 0 0 18.44