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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
326
Crystal Name: (4S)-4-Benzyl-3-[(4S,5S)-(1-methoxy-5-methylcyclohexen-4-yl)carbonyl]-2-oxazolidinone     Chemical Formula: C19H23N1O4     H-M Space Group: P21


HD View  3D View  Crystal Details
2000599		 e1_ 0 0 0 0.12 0 -0.07 c1_ 2.44 8.08 2.7 0 -3.9 0
e2_ -0.02 -0.15 0.23 0 -0.09 0 c2_ 8.08 148.73 7.94 0 -2.61 0
e3_ 0 0 0 -0.16 0 0.03 c3_ 2.7 7.94 15.35 0 -3.82 0
d1_ 0 0 0 -52.22 0.01 68.88 c4_ 0 0 0 1.24 0 2.7
d2_ -4.79 -1.57 19.58 0 11.34 0 c5_ -3.9 -2.61 -3.82 0 -3.21 0
d3_ 0 0 0 39.35 0.01 -76.23 c6_ 0 0 0 2.7 0 1.01
327
Crystal Name: (E)-Methyl 2-oxo-4-phenylbut-3-enoate     Chemical Formula: C11H10O3     H-M Space Group: P21


HD View  3D View  Crystal Details
2213859		 e1_ 0 0 0 -0.01 0 0.01 c1_ 25.33 11.56 20 0 -5.71 0
e2_ -0.01 -0.04 0.14 0 0.04 0 c2_ 11.56 12.82 8.9 0 1.35 0
e3_ 0 0 0 0 0 -0.01 c3_ 20 8.9 31.36 0 -3.84 0
d1_ 0 0 0 -5.93 0 12.85 c4_ 0 0 0 1.75 0 0.28
d2_ -2.59 -7.98 9.11 0 6 0 c5_ -5.71 1.35 -3.84 0 11.34 0
d3_ 0 0 0 -0.02 0 -12 c6_ 0 0 0 0.28 0 0.96
328
Crystal Name: Pestalotioprolide B hydrate     Chemical Formula: C14H22O6     H-M Space Group: P1


HD View  3D View  Crystal Details
1553299		 e1_ -0.11 -0.09 -0.07 0 -0.05 0.01 c1_ 18.36 13.74 14.19 -0.45 3.6 -1.17
e2_ 0 -0.05 0 0.01 0.03 -0.01 c2_ 13.74 26.35 10.22 0.54 -0.03 -1.62
e3_ 0.01 0.07 -0.01 -0.04 -0.01 -0.04 c3_ 14.19 10.22 23.73 -1.58 4.46 -2.09
d1_ -5.87 -1.13 2.43 -2.19 -7.1 -0.03 c4_ -0.45 0.54 -1.58 4.34 -1.49 1.47
d2_ 2.24 -2.98 -0.78 4.66 3.83 -2.74 c5_ 3.6 -0.03 4.46 -1.49 6.06 -1.71
d3_ -0.8 3.74 -2.12 -8.66 -2.6 -5.39 c6_ -1.17 -1.62 -2.09 1.47 -1.71 6.08
329
Crystal Name: Bis[(1H-tetrazol-5-yl)methyl]nitramide     Chemical Formula: C4H6N10O2     H-M Space Group: P21


HD View  3D View  Crystal Details
2242193		 e1_ 0 0 0 0.11 0 0.07 c1_ 20 10.81 14.43 0 0.15 0
e2_ 0.07 -0.56 -0.14 0 -0.01 0 c2_ 10.81 68.56 11.05 0 -2.31 0
e3_ 0 0 0 -0.07 0 0.04 c3_ 14.43 11.05 55.91 0 4.1 0
d1_ 0 0 0 6.35 0 11.21 c4_ 0 0 0 16.96 0 0.13
d2_ 10.91 -9.39 -3.27 0 -2.63 0 c5_ 0.15 -2.31 4.1 0 6.2 0
d3_ 0 0 0 -3.9 0 7.67 c6_ 0 0 0 0.13 0 5.82
330
Crystal Name: Methylammonium L-tartrate     Chemical Formula: C5H11NO6     H-M Space Group: P1


HD View  3D View  Crystal Details
1519975		 e1_ 0.06 0.08 -0.07 0 -0.06 -0.02 c1_ 26.09 11.33 13.21 0.11 1.74 2.09
e2_ 0.06 0.35 -0.15 0.13 0.16 0.04 c2_ 11.33 29.35 13.29 1.25 1.87 5.41
e3_ -0.16 -0.19 0.53 0.04 -0.01 -0.03 c3_ 13.21 13.29 82.29 10.66 10.77 5.46
d1_ 2.54 2.66 -0.78 5.62 -11.56 -1.27 c4_ 0.11 1.25 10.66 8.53 3.52 -0.44
d2_ -1.01 15.06 -9.13 13.41 27.62 -4.51 c5_ 1.74 1.87 10.77 3.52 6.89 1.88
d3_ -7.44 -7.06 10.83 -2.65 -11.93 -2.66 c6_ 2.09 5.41 5.46 -0.44 1.88 6.8
331
Crystal Name: L-histidine     Chemical Formula: C6H9N3O2     H-M Space Group: P21


HD View  3D View  Crystal Details
2108884		 e1_ 0 0 0 0.02 0 -0.12 c1_ 36.08 12.23 9.9 0 -0.09 0
e2_ 0.04 0.06 -0.03 0 -0.05 0 c2_ 12.23 19.54 7.27 0 1.59 0
e3_ 0 0 0 0 0 -0.01 c3_ 9.9 7.27 95.04 0 -12.96 0
d1_ 0 0 0 4.74 0 -13.24 c4_ 0 0 0 5.12 0 0.11
d2_ 0.15 6.44 -4.29 0 -25.39 0 c5_ -0.09 1.59 -12.96 0 4.47 0
d3_ 0 0 0 0.23 0 -0.89 c6_ 0 0 0 0.11 0 8.92
332
Crystal Name: 4,4'-Bipyridyl--(S)-malic acid (1/1),triclinic polymorph     Chemical Formula: C14H14N2O5     H-M Space Group: P1


HD View  3D View  Crystal Details
2103127		 e1_ -0.14 0.12 -0.25 -0.13 -0.3 0.03 c1_ -6.53 20.98 -21.59 -9.78 -44.63 -4.4
e2_ -1.02 -0.02 -2.22 -0.97 -2.23 -0.47 c2_ 20.98 20.38 29.21 2.57 12.42 7.86
e3_ -0.87 0.01 -1.64 -0.81 -1.81 -0.38 c3_ -21.59 29.21 -51.89 -30.48 -83.08 -16.87
d1_ -8.08 21.76 -19.43 -5.6 23.38 17.77 c4_ -9.78 2.57 -30.48 -5.35 -30.23 -9.94
d2_ -26.22 -26.05 23.48 8.44 -3.8 51.48 c5_ -44.63 12.42 -83.08 -30.23 -97.53 -24.21
d3_ -9.39 -37.66 32.25 -10.52 -12.88 27.32 c6_ -4.4 7.86 -16.87 -9.94 -24.21 0.16
333
Crystal Name: N-Nethylphthalimide     Chemical Formula: C9H7NO2     H-M Space Group: P21


HD View  3D View  Crystal Details
2210687		 e1_ 0 0 0 -0.02 0 -0.04 c1_ 18.43 11.82 8.79 0 -0.15 0
e2_ -0.02 -0.1 -0.06 0 0 0 c2_ 11.82 23.33 15.5 0 1.11 0
e3_ 0 0 0 -0.05 0 0 c3_ 8.79 15.5 26.96 0 -5.25 0
d1_ 0 0 0 -1.5 0 -9.34 c4_ 0 0 0 8.57 0 0.55
d2_ 2.46 -7 2.08 0 5.45 0 c5_ -0.15 1.11 -5.25 0 4.06 0
d3_ 0 0 0 -5.98 0 0.16 c6_ 0 0 0 0.55 0 4.51
334
Crystal Name: 2-[(5-nitrofuran-2-yl)methylidene]hydrazine-1-carboxamide     Chemical Formula: C6H6N4O4     H-M Space Group: P21


HD View  3D View  Crystal Details
7232080		 e1_ 0 0 0 -0.03 0 -0.07 c1_ 12.04 13.52 15.61 0 -5.56 0
e2_ -0.1 -0.16 -0.07 0 0.03 0 c2_ 13.52 23.99 14.67 0 -7.75 0
e3_ 0 0 0 -0.08 0 0.04 c3_ 15.61 14.67 21.59 0 -9.64 0
d1_ 0 0 0 -35.45 0 -51.44 c4_ 0 0 0 8.91 0 -5.53
d2_ 201.84 -53.1 -129.04 0 -35.69 0 c5_ -5.56 -7.75 -9.64 0 14.1 0
d3_ 0 0 0 -13.48 0 -7.39 c6_ 0 0 0 -5.53 0 5.25
335
Crystal Name: Glycine     Chemical Formula: C2H5NO2     H-M Space Group: P31


HD View  3D View  Crystal Details
7112516		 e1_ 0.08 -0.08 0 -0.08 0.1 0.02 c1_ 37.14 22 19.04 1.48 0.9 0
e2_ 0.02 -0.02 0 0.1 0.08 -0.08 c2_ 22 37.14 19.04 -1.48 -0.9 0
e3_ -0.02 -0.02 0.81 0 0 0 c3_ 19.04 19.04 84.12 0 0 0
d1_ 5.22 -5.22 0 -5.86 5.4 1.39 c4_ 1.48 -1.48 0 15.78 0 -0.9
d2_ 0.69 -0.69 0 5.4 5.86 -10.44 c5_ 0.9 -0.9 0 0 15.78 1.48
d3_ -4.04 -4.04 11.47 0 0 0 c6_ 0 0 0 -0.9 1.48 7.57
336
Crystal Name: Pyrimidine     Chemical Formula: C4H4N2     H-M Space Group: Pna21


HD View  3D View  Crystal Details
4516348		 e1_ 0 0 0 0 0.02 0 c1_ 23.09 14.68 5.37 0 0 0
e2_ 0 0 0 0.01 0 0 c2_ 14.68 32.84 9.64 0 0 0
e3_ 0.07 0.03 0.04 0 0 0 c3_ 5.37 9.64 24.81 0 0 0
d1_ 0 0 0 0 -74.31 0 c4_ 0 0 0 1.78 0 0
d2_ 0 0 0 6.7 0 0 c5_ 0 0 0 0 -0.24 0
d3_ 3.36 -1.06 1.31 0 0 0 c6_ 0 0 0 0 0 6.2
337
Crystal Name: (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol     Chemical Formula: C7H17NO5     H-M Space Group: P1


HD View  3D View  Crystal Details
4511822		 e1_ -0.02 -0.01 -0.03 0.01 0.03 0.04 c1_ 41.85 15.93 12.26 7.24 0.55 -2.36
e2_ 0.04 0.02 -0.01 -0.05 -0.02 -0.01 c2_ 15.93 20.91 13.42 1.65 2.15 -0.45
e3_ 0.06 0.01 -0.01 0.07 0 -0.01 c3_ 12.26 13.42 34.39 -0.88 0.94 1.59
d1_ -0.26 0.03 -1.09 2.74 1.19 5.53 c4_ 7.24 1.65 -0.88 8.27 4.49 -2.48
d2_ 3.18 0.14 -1.71 -11 2.5 -3.35 c5_ 0.55 2.15 0.94 4.49 11.18 0.79
d3_ -0.71 0.69 0.11 12.51 -5.7 3.2 c6_ -2.36 -0.45 1.59 -2.48 0.79 8.16
338
Crystal Name: C4 H3 N3 O     Chemical Formula: C4H3N3O     H-M Space Group: Pna21


HD View  3D View  Crystal Details
2022074		 e1_ 0 0 0 0 0.16 0 c1_ 71.7 31.83 14.96 0 0 0
e2_ 0 0 0 0.11 0 0 c2_ 31.83 47.19 8.8 0 0 0
e3_ 0.31 0.21 0.02 0 0 0 c3_ 14.96 8.8 21.23 0 0 0
d1_ 0 0 0 0 23.21 0 c4_ 0 0 0 7.4 0 0
d2_ 0 0 0 14.81 0 0 c5_ 0 0 0 0 6.91 0
d3_ 3.79 2.45 -2.59 0 0 0 c6_ 0 0 0 0 0 17.25
339
Crystal Name: (+-)-trans-1,2-Diaminocyclohexane     Chemical Formula: C6H14N2     H-M Space Group: P21212


HD View  3D View  Crystal Details
7206640		 e1_ 0 0 0 -0.02 0 0 c1_ 15.57 6.4 8.28 0 0 0.71
e2_ 0 0 0 0 0.02 0 c2_ 6.4 24 2.47 0 0 0.4
e3_ 0 0 0 0 0 -0.04 c3_ 8.28 2.47 23.72 0 0 -0.09
d1_ 0 0 0 -5.17 -0.21 0 c4_ 0 0 0 3.78 -0.24 0
d2_ 0 0 0 0.18 2.76 0 c5_ 0 0 0 -0.24 5.84 0
d3_ 0.25 0.02 -0.11 0 0 -4.39 c6_ 0.71 0.4 -0.09 0 0 9.92
340
Crystal Name:      Chemical Formula:      H-M Space Group:


HD View  3D View  Crystal Details
2005162		 e1_ 0 0 0 -0.02 0 0.06 c1_ 47.75 20.11 9.49 0 0.66 0
e2_ 0.11 0.32 -0.06 0 0.01 0 c2_ 20.11 39.92 10.4 0 -0.23 0
e3_ 0 0 0 0.07 0 -0.03 c3_ 9.49 10.4 23.45 0 -2.99 0
d1_ 0 0 0 -4.57 0 6.76 c4_ 0 0 0 5.44 0 1.08
d2_ -0.51 10.2 -7.01 0 -1.08 0 c5_ 0.66 -0.23 -2.99 0 6.16 0
d3_ 0 0 0 13.46 0 -5.03 c6_ 0 0 0 1.08 0 9.72
341
Crystal Name: 4-Nitro-2,3,6-triphenyl-1,2-oxazinane     Chemical Formula: C22H20N2O3     H-M Space Group: P1


HD View  3D View  Crystal Details
7153060		 e1_ -0.01 0 0 0.01 0.03 -0.03 c1_ 13.54 11.49 11.19 0.01 -0.86 -0.66
e2_ -0.04 0.01 0.03 0.03 0 0.01 c2_ 11.49 15.46 9.52 -2.32 0.46 1.52
e3_ 0.01 0 0.04 0.02 0 0 c3_ 11.19 9.52 15.23 0.74 -1.4 2.03
d1_ -3.53 -0.02 4.23 0.1 9.95 -4.65 c4_ 0.01 -2.32 0.74 4.54 0.47 -0.48
d2_ -29.45 19.5 10.84 14.33 -11.2 -10.55 c5_ -0.86 0.46 -1.4 0.47 3.15 -1.02
d3_ -4.56 1.29 5.16 5.15 -1.46 -1.57 c6_ -0.66 1.52 2.03 -0.48 -1.02 6.23
342
Crystal Name: But-2-ynoic acid     Chemical Formula: C4H4O2     H-M Space Group: P21


HD View  3D View  Crystal Details
7054724		 e1_ 0 0 0 -0.06 0 0.06 c1_ 15.15 6.03 5.85 0 -1.39 0
e2_ -0.02 -0.02 -0.01 0 -0.01 0 c2_ 6.03 24.43 11.79 0 -3.71 0
e3_ 0 0 0 0.06 0 -0.06 c3_ 5.85 11.79 14.95 0 -0.78 0
d1_ 0 0 0 26.01 0 55.61 c4_ 0 0 0 11.95 0 -6.63
d2_ -1.53 -1.3 0.57 0 -3.05 0 c5_ -1.39 -3.71 -0.78 0 4.69 0
d3_ 0 0 0 -22.17 0 -49.6 c6_ 0 0 0 -6.63 0 4.21
343
Crystal Name: Theophylline     Chemical Formula: C9H8N2O2     H-M Space Group: Pc


HD View  3D View  Crystal Details
7121265		 e1_ 0.22 -0.12 0.03 0 0.08 0 c1_ 29.09 12.98 12.2 0 -5.53 0
e2_ 0 0 0 0.17 0 0.03 c2_ 12.98 49.15 24.54 0 -10.49 0
e3_ 0.24 0.16 -0.11 0 -0.09 0 c3_ 12.2 24.54 29.35 0 -4.08 0
d1_ 10.76 -3.57 0.65 0 9.06 0 c4_ 0 0 0 15.4 0 -8.36
d2_ 0 0 0 23.84 0 23.32 c5_ -5.53 -10.49 -4.08 0 11.38 0
d3_ 10.74 7.64 -14.82 0 -1.19 0 c6_ 0 0 0 -8.36 0 9.78
344
Crystal Name: oxaloacetic acid     Chemical Formula: C4H4O5     H-M Space Group: Cm


HD View  3D View  Crystal Details
7245605		 e1_ -0.02 -0.02 0.03 0 0.06 0 c1_ 94.21 7.78 53.03 0 53.92 0
e2_ 0 0 0 0.02 0 0 c2_ 7.78 17.09 2.75 0 -1.66 0
e3_ 0.11 0.03 -0.03 0 0.04 0 c3_ 53.03 2.75 56.33 0 30.37 0
d1_ -3.27 0.63 1.58 0 3.66 0 c4_ 0 0 0 1.82 0 0.79
d2_ 0 0 0 12.71 0 -7.07 c5_ 53.92 -1.66 30.37 0 52.72 0
d3_ 3.73 0.73 -3.47 0 -1.12 0 c6_ 0 0 0 0.79 0 2.03
345
Crystal Name: urea     Chemical Formula: CH4N2O     H-M Space Group: P-421m


HD View  3D View  Crystal Details
1566509		 e1_ 0 0 0 0.08 0 0 c1_ 14.01 14.32 12.24 0 0 0
e2_ 0 0 0 0 0.08 0 c2_ 14.32 14.01 12.24 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 12.24 12.24 69.39 0 0 0
d1_ 0 0 0 10.15 0 0 c4_ 0 0 0 7.94 0 0
d2_ 0 0 0 0 10.15 0 c5_ 0 0 0 0 7.94 0
d3_ 0 0 0 0 0 -1.72 c6_ 0 0 0 0 0 18.46
346
Crystal Name: urea     Chemical Formula: CH4N2O     H-M Space Group: P-421m


HD View  3D View  Crystal Details
1566515		 e1_ 0 0 0 0.06 0 0 c1_ 13.58 12.74 11.85 0 0 0
e2_ 0 0 0 0 0.06 0 c2_ 12.74 13.58 11.85 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 11.85 11.85 65.57 0 0 0
d1_ 0 0 0 8 0 0 c4_ 0 0 0 8.12 0 0
d2_ 0 0 0 0 8 0 c5_ 0 0 0 0 8.12 0
d3_ 0 0 0 0 0 -1.97 c6_ 0 0 0 0 0 17.31
347
Crystal Name: tartaric acid dimethyl ether     Chemical Formula: C6H10O6     H-M Space Group: C2


HD View  3D View  Crystal Details
2008148		 e1_ 0 0 0 -0.05 0 -0.06 c1_ 21.33 9.78 25.5 0 6.48 0
e2_ -0.05 -0.24 -0.3 0 -0.16 0 c2_ 9.78 19.44 9.93 0 -0.38 0
e3_ 0 0 0 -0.18 0 -0.07 c3_ 25.5 9.93 62.64 0 27.1 0
d1_ 0 0 0 -5.02 0 -7.92 c4_ 0 0 0 7.73 0 1.78
d2_ 13.43 -16.21 -6.07 0 -3.87 0 c5_ 6.48 -0.38 27.1 0 23.07 0
d3_ 0 0 0 -21.47 0 -5.31 c6_ 0 0 0 1.78 0 5.99
348
Crystal Name: L~s~-Threonine     Chemical Formula: C4H9NO3     H-M Space Group: P212121


HD View  3D View  Crystal Details
5000016		 e1_ 0 0 0 0.59 0 0 c1_ 4.56 8.7 6.16 0 0 0
e2_ 0 0 0 0 -0.07 0 c2_ 8.7 1.28 2.45 0 0 0
e3_ 0 0 0 0 0 -0.04 c3_ 6.16 2.45 -8.76 0 0 0
d1_ -0.02 0.06 0.08 -130.41 0 0 c4_ 0 0 0 -4.53 0 0
d2_ 0 -0.01 -0.02 0 32.71 0 c5_ 0 0 0 0 -2 0
d3_ 0 0.05 0.14 0 0 13.49 c6_ 0 0 0 0 0 -2.99
349
Crystal Name: Pyrimidine     Chemical Formula: C4H4N2     H-M Space Group: Pna21


HD View  3D View  Crystal Details
4516350		 e1_ 0 0 0 0 0.02 0 c1_ 22.53 13.93 5.36 0 0 0
e2_ 0 0 0 0.01 0 0 c2_ 13.93 31.53 9.41 0 0 0
e3_ 0.06 0.02 0.03 0 0 0 c3_ 5.36 9.41 23.39 0 0 0
d1_ 0 0 0 0 -137.64 0 c4_ 0 0 0 1.72 0 0
d2_ 0 0 0 5.87 0 0 c5_ 0 0 0 0 -0.12 0
d3_ 3.23 -1.04 1.15 0 0 0 c6_ 0 0 0 0 0 5.84
350
Crystal Name: urea     Chemical Formula: CH4N2O     H-M Space Group: P-421m


HD View  3D View  Crystal Details
1566511		 e1_ 0 0 0 0.08 0 0 c1_ 13.48 14.44 12.1 0 0 0
e2_ 0 0 0 0 0.08 0 c2_ 14.44 13.48 12.1 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 12.1 12.1 69.34 0 0 0
d1_ 0 0 0 9.6 0 0 c4_ 0 0 0 7.87 0 0
d2_ 0 0 0 0 9.6 0 c5_ 0 0 0 0 7.87 0
d3_ 0 0 0 0 0 -1.77 c6_ 0 0 0 0 0 18.22