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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
151
Crystal Name: o-formylbenzoic pseudoacid, 3-hydroxyphthalide     Chemical Formula: C8H6O3     H-M Space Group: P21


HD View  3D View  Crystal Details
2105569		 e1_ 0 0 0 0.04 0 0.01 c1_ 18.84 6.39 9.22 0 0.77 0
e2_ 0.01 -0.12 0.01 0 0.02 0 c2_ 6.39 23.12 11.77 0 -1.06 0
e3_ 0 0 0 -0.16 0 -0.03 c3_ 9.22 11.77 35.36 0 4.36 0
d1_ 0 0 0 2.4 0 1.6 c4_ 0 0 0 15.4 0 2.54
d2_ 2.16 -7.02 2 0 -0.16 0 c5_ 0.77 -1.06 4.36 0 3.08 0
d3_ 0 0 0 -10.57 0 0.47 c6_ 0 0 0 2.54 0 3.95
152
Crystal Name: Pyrimidine     Chemical Formula: C4H4N2     H-M Space Group: Pna21


HD View  3D View  Crystal Details
4516358		 e1_ 0 0 0 0 0.02 0 c1_ 21.22 13.27 5.29 0 0 0
e2_ 0 0 0 0.01 0 0 c2_ 13.27 29.64 8.78 0 0 0
e3_ 0.07 0.03 0.04 0 0 0 c3_ 5.29 8.78 24 0 0 0
d1_ 0 0 0 0 -107.34 0 c4_ 0 0 0 1.49 0 0
d2_ 0 0 0 8.59 0 0 c5_ 0 0 0 0 -0.15 0
d3_ 3.62 -1.05 1.09 0 0 0 c6_ 0 0 0 0 0 5.35
153
Crystal Name: L-histidine     Chemical Formula: C6H9N3O2     H-M Space Group: P21


HD View  3D View  Crystal Details
2108882		 e1_ 0 0 0 0.02 0 -0.13 c1_ 37.02 12.12 8.79 0 0.19 0
e2_ 0.04 0.06 -0.04 0 -0.04 0 c2_ 12.12 20.7 8.51 0 1.4 0
e3_ 0 0 0 0.01 0 0 c3_ 8.79 8.51 100.36 0 -12.5 0
d1_ 0 0 0 3.67 0 -14.49 c4_ 0 0 0 5.05 0 0.05
d2_ 0.34 5.26 -3.42 0 -20.61 0 c5_ 0.19 1.4 -12.5 0 4.24 0
d3_ 0 0 0 1.03 0 -0.01 c6_ 0 0 0 0.05 0 8.97
154
Crystal Name: L-Isoleucine D-leucine     Chemical Formula: C12H26N2O4     H-M Space Group: P1


HD View  3D View  Crystal Details
2003104		 e1_ 0 -0.01 -0.01 -0.01 0 0.01 c1_ 29.72 12.38 3.5 -0.72 0.84 -1.74
e2_ -0.01 0.01 0 0 0 0 c2_ 12.38 46.3 7.1 -1.95 -0.43 -8.49
e3_ -0.01 -0.01 -0.01 0 -0.01 0 c3_ 3.5 7.1 24.15 -3.03 -0.29 0.51
d1_ -0.08 0.21 -0.73 -1.28 -0.25 1.29 c4_ -0.72 -1.95 -3.03 5.81 0.88 0.02
d2_ -0.27 0.47 -0.2 0.17 -0.37 1.06 c5_ 0.84 -0.43 -0.29 0.88 3.6 -0.08
d3_ -0.21 -0.28 -0.27 0.22 -2.65 -0.21 c6_ -1.74 -8.49 0.51 0.02 -0.08 7.66
155
Crystal Name: L-allo-isoleucine:D-leucine     Chemical Formula: C12H26N2O4     H-M Space Group: P1


HD View  3D View  Crystal Details
7212709		 e1_ -0.01 0 -0.02 0 0 -0.01 c1_ 29.57 13.12 3.91 -0.8 -0.08 2.28
e2_ 0 -0.01 0.01 -0.01 0 0.01 c2_ 13.12 44.98 5.56 -2.18 -0.15 8.93
e3_ 0.01 0.02 0.01 -0.01 -0.01 0 c3_ 3.91 5.56 20.02 -2.46 -0.8 0.11
d1_ -0.3 0.58 -0.9 0.32 0.8 -2.26 c4_ -0.8 -2.18 -2.46 5.76 0.23 -0.11
d2_ 0.14 -0.63 0.34 -2.26 -0.51 1.38 c5_ -0.08 -0.15 -0.8 0.23 4.53 0.63
d3_ 0.15 0.26 0.17 -0.95 -1.91 0.14 c6_ 2.28 8.93 0.11 -0.11 0.63 8.26
156
Crystal Name: 1H-Tetrazol-5(4H)-one     Chemical Formula: CH2N4O     H-M Space Group: P41212


HD View  3D View  Crystal Details
2007511		 e1_ 0 0 0 -0.03 0 0 c1_ 18.97 17.03 17.77 0 0 0
e2_ 0 0 0 0 0.03 0 c2_ 17.03 18.97 17.77 0 0 0
e3_ 0 0 0 0 0 0 c3_ 17.77 17.77 28.98 0 0 0
d1_ 0 0 0 -2.53 0 0 c4_ 0 0 0 10.54 0 0
d2_ 0 0 0 0 2.53 0 c5_ 0 0 0 0 10.54 0
d3_ 0 0 0 0 0 0 c6_ 0 0 0 0 0 19.95
157
Crystal Name: 4-formamidobenzaldehyde     Chemical Formula: C8H7NO2     H-M Space Group: P21


HD View  3D View  Crystal Details
4303544		 e1_ 0 0 0 0 0 0 c1_ 11.07 16.37 15.38 0 -3.14 0
e2_ -0.05 -0.08 -0.01 0 -0.01 0 c2_ 16.37 28.17 19.43 0 -5.97 0
e3_ 0 0 0 -0.04 0 0.02 c3_ 15.38 19.43 24.22 0 -5.28 0
d1_ 0 0 0 -0.39 0 -0.33 c4_ 0 0 0 7.89 0 -3.73
d2_ 174.49 -65.6 -65.8 0 -32.23 0 c5_ -3.14 -5.97 -5.28 0 6.27 0
d3_ 0 0 0 -5.95 0 -0.95 c6_ 0 0 0 -3.73 0 6.4
158
Crystal Name:      Chemical Formula:      H-M Space Group:


HD View  3D View  Crystal Details
2207177		 e1_ 0 0 0 0.02 0 0.13 c1_ 49.69 14.54 13.59 0 6.47 0
e2_ -0.2 -0.16 -0.03 0 -0.04 0 c2_ 14.54 21.75 8.02 0 -1.75 0
e3_ 0 0 0 -0.01 0 0.01 c3_ 13.59 8.02 26.47 0 10.19 0
d1_ 0 0 0 6.4 0 13.87 c4_ 0 0 0 4.97 0 -0.78
d2_ -2.08 -8.54 5.68 0 -8.03 0 c5_ 6.47 -1.75 10.19 0 12.56 0
d3_ 0 0 0 -1.11 0 1.05 c6_ 0 0 0 -0.78 0 9.41
159
Crystal Name: Theoretical Structure*     Chemical Formula: NA*     H-M Space Group: P1


HD View  3D View  Crystal Details
7201214		 e1_ 0 0 0 0 0 0 c1_ 517.62 3.6 2.37 1.81 -2.34 -2.97
e2_ 0 0 0 0 0 0 c2_ 3.6 17.06 19.45 4.05 -1.31 -1.72
e3_ 0 0 0 0 0 0 c3_ 2.37 19.45 14.2 1.24 -0.89 -1.08
d1_ 0 -0.01 0.01 0.01 -0.03 0.01 c4_ 1.81 4.05 1.24 7.47 -1.45 -1.69
d2_ 0 0.05 -0.05 -0.04 0.15 -0.11 c5_ -2.34 -1.31 -0.89 -1.45 2.76 2.48
d3_ 0 -0.06 0.06 0.09 -0.12 0.2 c6_ -2.97 -1.72 -1.08 -1.69 2.48 4.1
160
Crystal Name: 3-(dimethylamino)isobenzofuran-1(3H)-one     Chemical Formula: C10H11NO2     H-M Space Group: P21


HD View  3D View  Crystal Details
2213008		 e1_ 0 0 0 0.01 0 -0.03 c1_ 42.03 5.47 7.01 0 1.27 0
e2_ 0.04 -0.02 -0.06 0 0.05 0 c2_ 5.47 14.56 9.88 0 -0.48 0
e3_ 0 0 0 0.01 0 0.01 c3_ 7.01 9.88 16.8 0 -0.05 0
d1_ 0 0 0 1.98 0 -14.9 c4_ 0 0 0 5.03 0 -0.09
d2_ 1.09 1.69 -5.01 0 12.07 0 c5_ 1.27 -0.48 -0.05 0 3.7 0
d3_ 0 0 0 2.6 0 2.41 c6_ 0 0 0 -0.09 0 2.18
161
Crystal Name: N,N-Dioxopyridazines     Chemical Formula: C4H4N2O2     H-M Space Group: Pc


HD View  3D View  Crystal Details
1547566		 e1_ 0.07 0.08 0.2 0 -0.09 0 c1_ 14.71 13.25 6.99 0 -1.67 0
e2_ 0 0 0 -0.09 0 0.05 c2_ 13.25 19.87 13.64 0 -0.1 0
e3_ 0.04 0 -0.1 0 0.02 0 c3_ 6.99 13.64 28.67 0 -5.44 0
d1_ -6.99 10.15 -2.4 0 -32.24 0 c4_ 0 0 0 7.29 0 -0.48
d2_ 0 0 0 -12.45 0 5.43 c5_ -1.67 -0.1 -5.44 0 3.55 0
d3_ 6.05 -1.42 -3.45 0 4.37 0 c6_ 0 0 0 -0.48 0 7.79
162
Crystal Name: L-arabinitol     Chemical Formula: C5H12O5     H-M Space Group: P1


HD View  3D View  Crystal Details
2105209		 e1_ 0.18 -0.01 0.12 -0.07 0.02 -0.02 c1_ 62.07 16.55 23.47 -1.41 5.03 4.69
e2_ -0.04 0.21 0.04 -0.02 -0.04 -0.02 c2_ 16.55 39.59 12.84 0.51 -4.07 4.74
e3_ 0.1 -0.04 0.07 0.06 0.08 -0.05 c3_ 23.47 12.84 40.64 0.59 4.63 4.07
d1_ 2.4 -1.74 2.55 -7.13 -0.08 -2.27 c4_ -1.41 0.51 0.59 8.82 2.03 0.25
d2_ -2.48 6.52 0.65 -2.96 -0.65 -3 c5_ 5.03 -4.07 4.63 2.03 13.15 -2.43
d3_ 1.64 -1.33 1.08 6.29 3.28 -3.28 c6_ 4.69 4.74 4.07 0.25 -2.43 13.98
163
Crystal Name: Cyclohexane-1,2,4,5-tetrol monohydrate     Chemical Formula: C6H14O5     H-M Space Group: C2


HD View  3D View  Crystal Details
2014866		 e1_ 0 0 0 -0.05 0 0.07 c1_ 57.79 6.86 13.17 0 0.76 0
e2_ 0.1 0.42 0.1 0 -0.09 0 c2_ 6.86 46.32 20.37 0 -3.08 0
e3_ 0 0 0 0.1 0 -0.06 c3_ 13.17 20.37 28.92 0 -2.93 0
d1_ 0 0 0 -3.28 0 6.16 c4_ 0 0 0 11.19 0 -1.67
d2_ 2.2 10.61 -6.4 0 -14.57 0 c5_ 0.76 -3.08 -2.93 0 5.59 0
d3_ 0 0 0 8.56 0 -4.25 c6_ 0 0 0 -1.67 0 10.93
164
Crystal Name: (S)-3-Methyl-3-phenylpyrrolidine-2,5-dione     Chemical Formula: C11H11NO2     H-M Space Group: P21


HD View  3D View  Crystal Details
4511395		 e1_ 0 0 0 0.03 0 0 c1_ 20.9 11.1 12.14 0 -4.23 0
e2_ -0.04 0.04 0.02 0 0.04 0 c2_ 11.1 18.76 11.36 0 -2.37 0
e3_ 0 0 0 0.03 0 0.01 c3_ 12.14 11.36 18.8 0 0.02 0
d1_ 0 0 0 5.42 0 1.38 c4_ 0 0 0 5.6 0 -1.71
d2_ -3.81 4.34 1.12 0 4.8 0 c5_ -4.23 -2.37 0.02 0 7.9 0
d3_ 0 0 0 5.74 0 3.1 c6_ 0 0 0 -1.71 0 6.65
165
Crystal Name: urea     Chemical Formula: CH4N2O     H-M Space Group: P-421m


HD View  3D View  Crystal Details
1566510		 e1_ 0 0 0 0.08 0 0 c1_ 13.45 14.75 12.17 0 0 0
e2_ 0 0 0 0 0.08 0 c2_ 14.75 13.45 12.17 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 12.17 12.17 69.97 0 0 0
d1_ 0 0 0 9.61 0 0 c4_ 0 0 0 7.94 0 0
d2_ 0 0 0 0 9.61 0 c5_ 0 0 0 0 7.94 0
d3_ 0 0 0 0 0 -1.73 c6_ 0 0 0 0 0 18.36
166
Crystal Name: Cyclo(alanine-4-hydroxyproline)     Chemical Formula: C8H12N2O3     H-M Space Group: P21


HD View  3D View  Crystal Details
2200385		 e1_ 0 0 0 0.04 0 0.04 c1_ 28.26 17.23 16.35 0 -6.41 0
e2_ 0.02 -0.09 -0.04 0 0.03 0 c2_ 17.23 22.8 9.39 0 -2.24 0
e3_ 0 0 0 -0.02 0 -0.02 c3_ 16.35 9.39 21.87 0 -1.7 0
d1_ 0 0 0 12 0 6.54 c4_ 0 0 0 6.3 0 -6.11
d2_ 21.16 -12.97 -9.72 0 30.22 0 c5_ -6.41 -2.24 -1.7 0 3.99 0
d3_ 0 0 0 -7.18 0 -3.98 c6_ 0 0 0 -6.11 0 17.29
167
Crystal Name: Picrotoxane     Chemical Formula: C15H18O6     H-M Space Group: P1


HD View  3D View  Crystal Details
1559263		 e1_ -0.15 0.02 0.01 0.01 -0.08 -0.03 c1_ 36.43 12.3 12.81 -2.57 1.18 1.84
e2_ 0.07 -0.05 -0.05 -0.07 0.01 0.02 c2_ 12.3 31.49 9.44 2.85 -1.58 -2.19
e3_ 0.07 0.03 -0.15 0.01 0 -0.04 c3_ 12.81 9.44 24.76 2.82 -0.67 -3.08
d1_ -3.87 0.68 1.05 -3.12 -14.23 -9.36 c4_ -2.57 2.85 2.82 6.32 -0.41 -0.59
d2_ 2.04 -0.95 -1.38 -9.87 0.48 0.92 c5_ 1.18 -1.58 -0.67 -0.41 6.78 -2.17
d3_ 9.45 -1.32 -14.54 10.2 -9.4 -21.11 c6_ 1.84 -2.19 -3.08 -0.59 -2.17 5.62
168
Crystal Name: 6-phenyl-3-oxabicyclo[3.1.0]hexan-2-one     Chemical Formula: C11H10O2     H-M Space Group: P21


HD View  3D View  Crystal Details
4128746		 e1_ 0 0 0 -0.02 0 0.05 c1_ 16.17 10.21 11.23 0 -1.79 0
e2_ 0.02 0.04 -0.02 0 0.02 0 c2_ 10.21 16.54 10.21 0 2.18 0
e3_ 0 0 0 0.06 0 0 c3_ 11.23 10.21 20.38 0 -5.17 0
d1_ 0 0 0 -4.92 0 9.12 c4_ 0 0 0 7.26 0 1.53
d2_ 1.14 3.95 -3.73 0 -0.91 0 c5_ -1.79 2.18 -5.17 0 6.92 0
d3_ 0 0 0 8.48 0 -2.47 c6_ 0 0 0 1.53 0 6.28
169
Crystal Name: 4-Hydroxybenzaldehyde oxime monohydrate     Chemical Formula: C7H9NO3     H-M Space Group: P21


HD View  3D View  Crystal Details
1559456		 e1_ 0 0 0 0 0 0.01 c1_ 40.02 5.05 30.25 0 -0.93 0
e2_ -0.06 -0.04 -0.34 0 0.14 0 c2_ 5.05 170.05 5.98 0 -4.21 0
e3_ 0 0 0 -0.02 0 0 c3_ 30.25 5.98 164.35 0 -29.73 0
d1_ 0 0 0 0.1 0 0.57 c4_ 0 0 0 40.93 0 -5.74
d2_ -0.29 -0.08 -1.37 0 3.43 0 c5_ -0.93 -4.21 -29.73 0 27.74 0
d3_ 0 0 0 -0.43 0 -0.15 c6_ 0 0 0 -5.74 0 13.28
170
Crystal Name: Phellodenol-A     Chemical Formula: C11H10O4     H-M Space Group: Pc


HD View  3D View  Crystal Details
8107394		 e1_ -0.01 -0.15 0 0 -0.01 0 c1_ 18.37 15.7 18.57 0 8.36 0
e2_ 0 0 0 -0.03 0 -0.07 c2_ 15.7 42.62 20.04 0 7.85 0
e3_ 0.01 -0.01 0.04 0 0.01 0 c3_ 18.57 20.04 20.81 0 10.81 0
d1_ -17.3 -8.47 26.09 0 -5.02 0 c4_ 0 0 0 8.01 0 4.45
d2_ 0 0 0 4.7 0 -14.78 c5_ 8.36 7.85 10.81 0 15.59 0
d3_ -18.96 -4.08 24.83 0 -4.11 0 c6_ 0 0 0 4.45 0 5.85
171
Crystal Name: Glycine     Chemical Formula: C2H5NO2     H-M Space Group: P31


HD View  3D View  Crystal Details
7219318		 e1_ 0.09 -0.09 0 -0.08 0.09 0.03 c1_ 38.23 23 19.29 1.29 0.73 0
e2_ 0.03 -0.03 0 0.09 0.08 -0.09 c2_ 23 38.23 19.29 -1.29 -0.73 0
e3_ -0.03 -0.03 0.8 0 0 0 c3_ 19.29 19.29 86.05 0 0 0
d1_ 6.21 -6.21 0 -6.51 5.01 2.78 c4_ 1.29 -1.29 0 15.04 0 -0.73
d2_ 1.39 -1.39 0 5.01 6.51 -12.43 c5_ 0.73 -0.73 0 0 15.04 1.29
d3_ -3.89 -3.89 11.02 0 0 0 c6_ 0 0 0 -0.73 1.29 7.61
172
Crystal Name: Glycine beta     Chemical Formula: C2H5NO2     H-M Space Group: P32


HD View  3D View  Crystal Details
4037663		 e1_ -0.09 0.09 0 0.08 0.09 0.02 c1_ 37.87 21.8 20.08 1.52 -1.14 0
e2_ 0.02 -0.02 0 0.09 -0.08 0.09 c2_ 21.8 37.87 20.08 -1.52 1.14 0
e3_ -0.03 -0.03 0.81 0 0 0 c3_ 20.08 20.08 91.86 0 0 0
d1_ -5.87 5.87 0 6.75 4.81 0.97 c4_ 1.52 -1.52 0 14.91 0 1.14
d2_ 0.49 -0.49 0 4.8 -6.75 11.75 c5_ -1.14 1.14 0 0 14.91 1.52
d3_ -4.12 -4.12 10.66 0 0 0 c6_ 0 0 0 1.14 1.52 8.03
173
Crystal Name: 4-Cyanoimidazolium-5-olate     Chemical Formula: C4H3N3O     H-M Space Group: Pna21


HD View  3D View  Crystal Details
2105612		 e1_ 0 0 0 0 0.15 0 c1_ 72.03 31.97 14.77 0 0 0
e2_ 0 0 0 0.1 0 0 c2_ 31.97 48.45 8.84 0 0 0
e3_ 0.3 0.21 0.02 0 0 0 c3_ 14.77 8.84 19.83 0 0 0
d1_ 0 0 0 0 20.58 0 c4_ 0 0 0 7.92 0 0
d2_ 0 0 0 13.01 0 0 c5_ 0 0 0 0 7.25 0
d3_ 3.8 2.31 -2.96 0 0 0 c6_ 0 0 0 0 0 16.02
174
Crystal Name: Arbophyllidine     Chemical Formula: C19H20N2     H-M Space Group: P1


HD View  3D View  Crystal Details
1552682		 e1_ 0.02 -0.01 0.01 0 -0.01 0 c1_ 14.91 12.42 11.52 -0.92 -2.55 0.96
e2_ -0.02 -0.13 -0.02 -0.04 0 -0.04 c2_ 12.42 31.66 9.54 6.42 -1.12 7.39
e3_ -0.02 -0.05 -0.03 -0.01 0 -0.02 c3_ 11.52 9.54 17.29 -1.66 -1.16 -0.14
d1_ 4.57 -3.49 -0.06 4.03 0.39 2.96 c4_ -0.92 6.42 -1.66 7.14 0.08 0.84
d2_ 4.62 -5.79 -0.7 -0.36 1.93 0.57 c5_ -2.55 -1.12 -1.16 0.08 5.55 -2.32
d3_ 1.34 -0.51 -2.7 -1.36 -0.56 -1.97 c6_ 0.96 7.39 -0.14 0.84 -2.32 7.08
175
Crystal Name: 2,6-diaminopyridinium nitrate     Chemical Formula: C5H8N4O3     H-M Space Group: P21


HD View  3D View  Crystal Details
8101174		 e1_ 0 0 0 0.03 0 -0.01 c1_ 21.64 7.69 5.53 0 1.91 0
e2_ 0.02 0.21 -0.07 0 0.01 0 c2_ 7.69 35 17.65 0 4.55 0
e3_ 0 0 0 -0.05 0 0.01 c3_ 5.53 17.65 27.94 0 3.08 0
d1_ 0 0 0 5.83 0 -7.48 c4_ 0 0 0 4.89 0 -0.13
d2_ -0.23 12.03 -8.7 0 -12.08 0 c5_ 1.91 4.55 3.08 0 1.51 0
d3_ 0 0 0 -9.57 0 4.09 c6_ 0 0 0 -0.13 0 1.89