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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
201
Crystal Name: 3methyl-DAG     Chemical Formula: C13H22O6     H-M Space Group: P1


HD View  3D View  Crystal Details
2238660		 e1_ -0.15 0.05 -0.01 -0.01 -0.02 0.03 c1_ -2.27 6.04 13.98 -5.24 -1.28 -0.11
e2_ 0.02 -0.04 -0.01 -0.03 0.02 0.01 c2_ 6.04 7.39 3.98 2.24 0.39 -1.8
e3_ 0.05 -0.01 0.07 0.03 -0.07 0.03 c3_ 13.98 3.98 27.61 -4.86 -8.45 1.77
d1_ 5.38 16.28 -16.98 8.15 -38.07 22.75 c4_ -5.24 2.24 -4.86 -0.42 2.84 0.55
d2_ -3.13 -15.95 12.26 7.6 21.77 -11.2 c5_ -1.28 0.39 -8.45 2.84 4.35 -0.89
d3_ -5.08 14.33 -7.42 -4.78 -26.88 21.04 c6_ -0.11 -1.8 1.77 0.55 -0.89 2.29
202
Crystal Name: b-2-nitro-trans-cinnamic acid     Chemical Formula: C9H7NO4     H-M Space Group: P21


HD View  3D View  Crystal Details
2208882		 e1_ 0 0 0 0.03 0 -0.06 c1_ 23.92 11.32 10.12 0 -1.13 0
e2_ -0.03 -0.07 -0.03 0 -0.02 0 c2_ 11.32 36.39 17.34 0 -2.98 0
e3_ 0 0 0 -0.11 0 0.02 c3_ 10.12 17.34 40.47 0 -5.04 0
d1_ 0 0 0 0.4 0 -12.57 c4_ 0 0 0 7.46 0 -1.91
d2_ -0.47 -2.3 -0.51 0 -7.72 0 c5_ -1.13 -2.98 -5.04 0 3.44 0
d3_ 0 0 0 -14.84 0 -2.79 c6_ 0 0 0 -1.91 0 4.58
203
Crystal Name: cis-6-Hydroxy-4-methylcyclohex-1-enecarbaldehyde     Chemical Formula: C8H12O2     H-M Space Group: P21


HD View  3D View  Crystal Details
1516752		 e1_ 0 0 0 -0.01 0 0.05 c1_ 25.83 8.83 10.62 0 8.04 0
e2_ 0.06 -0.1 -0.01 0 0.03 0 c2_ 8.83 26.62 9.55 0 1.22 0
e3_ 0 0 0 0.02 0 0.05 c3_ 10.62 9.55 13.76 0 0.35 0
d1_ 0 0 0 -19.87 0 18.93 c4_ 0 0 0 3.24 0 2.88
d2_ 3.48 -5.05 -0.1 0 1.79 0 c5_ 8.04 1.22 0.35 0 6.62 0
d3_ 0 0 0 -5.29 0 11.31 c6_ 0 0 0 2.88 0 5.74
204
Crystal Name: (S)-(2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl)acetic acid     Chemical Formula: C7H10O5     H-M Space Group: P21


HD View  3D View  Crystal Details
2215314		 e1_ 0 0 0 0.01 0 0.01 c1_ 20.32 8.12 9.43 0 1.92 0
e2_ 0.02 -0.04 -0.05 0 -0.01 0 c2_ 8.12 19.6 11.57 0 -2.66 0
e3_ 0 0 0 -0.02 0 -0.05 c3_ 9.43 11.57 18.55 0 0.08 0
d1_ 0 0 0 1.34 0 1.41 c4_ 0 0 0 9.91 0 -3.21
d2_ 3.69 -2.19 -3.26 0 -3.42 0 c5_ 1.92 -2.66 0.08 0 5.23 0
d3_ 0 0 0 -4.64 0 -9.52 c6_ 0 0 0 -3.21 0 7.08
205
Crystal Name: 4-(1H-1,2,4-Triazol-1-ylmethyl)benzoic acid     Chemical Formula: C10H9N3O2     H-M Space Group: P21


HD View  3D View  Crystal Details
4511329		 e1_ 0 0 0 0 0 -0.01 c1_ 14.79 13.44 12.08 0 -0.43 0
e2_ -0.01 0.02 0.02 0 -0.03 0 c2_ 13.44 27.86 16.72 0 -0.65 0
e3_ 0 0 0 0.04 0 0.04 c3_ 12.08 16.72 17.96 0 0.31 0
d1_ 0 0 0 0.52 0 -1.23 c4_ 0 0 0 10.22 0 2.34
d2_ -4.56 -0.02 4.33 0 -10.21 0 c5_ -0.43 -0.65 0.31 0 3.57 0
d3_ 0 0 0 2.62 0 5.93 c6_ 0 0 0 2.34 0 6.55
206
Crystal Name: L-arginine-semimalonate     Chemical Formula: C9H18N4O6     H-M Space Group: P1


HD View  3D View  Crystal Details
2103481		 e1_ 0.23 0.03 0.08 0.02 -0.03 0.03 c1_ 40.18 16.09 21.45 -1 -2.1 -5.41
e2_ -0.01 0 -0.05 -0.09 -0.02 0.06 c2_ 16.09 19.67 17.51 -2.22 -1.56 -4.9
e3_ 0.03 -0.01 -0.07 0.06 0.06 -0.05 c3_ 21.45 17.51 39.28 0.08 -0.65 -4.76
d1_ 7.69 -3 -0.21 2.89 0.45 4.83 c4_ -1 -2.22 0.08 7.79 -3.13 0.88
d2_ 0.24 -0.71 -0.73 -15.4 -7.61 4.66 c5_ -2.1 -1.56 -0.65 -3.13 8.21 -2.45
d3_ 2.71 3.72 -4.9 15.15 13.92 -2.15 c6_ -5.41 -4.9 -4.76 0.88 -2.45 11.38
207
Crystal Name: 5-ammoniomethyl-1H-tetrazolide     Chemical Formula: C2H5N5     H-M Space Group: P31


HD View  3D View  Crystal Details
2017503		 e1_ 0.09 -0.09 0 -0.06 -0.01 0.06 c1_ 32.92 18.41 16.13 1.09 0.43 0
e2_ 0.06 -0.06 0 -0.01 0.06 -0.09 c2_ 18.41 32.92 16.13 -1.09 -0.43 0
e3_ 0.03 0.03 -0.71 0 0 0 c3_ 16.13 16.13 93.07 0 0 0
d1_ 6.82 -6.82 0 -9.86 -3.27 7.67 c4_ 1.09 -1.09 0 7.08 0 -0.43
d2_ 3.83 -3.82 0 -3.27 9.87 -13.65 c5_ 0.43 -0.43 0 0 7.08 1.09
d3_ 3.24 3.24 -8.72 0 0 0 c6_ 0 0 0 -0.43 1.09 7.26
208
Crystal Name: n-butanol     Chemical Formula: C4H10O     H-M Space Group: P1


HD View  3D View  Crystal Details
2105446		 e1_ 0.13 0.05 0.04 -0.06 -0.01 0 c1_ 26.57 6.39 4.28 -4.04 0.15 0.51
e2_ 0.01 0.02 0.04 -0.01 -0.02 0.01 c2_ 6.39 13.06 9.09 -2.69 -0.74 0.59
e3_ 0 0.01 0.02 0 0.02 -0.03 c3_ 4.28 9.09 9.4 -1.48 -0.11 -0.57
d1_ 3.71 -3.72 7.64 -3.06 21.41 21.76 c4_ -4.04 -2.69 -1.48 8.41 0.08 -0.88
d2_ -0.04 -7.17 11.78 -0.7 6.09 11.01 c5_ 0.15 -0.74 -0.11 0.08 3.73 -4.03
d3_ -0.6 -5.08 9.78 1.88 30.42 24.75 c6_ 0.51 0.59 -0.57 -0.88 -4.03 4.07
209
Crystal Name: 1-amino-5H-tetrazole     Chemical Formula: CH3N5     H-M Space Group: P212121


HD View  3D View  Crystal Details
7237170		 e1_ 0 0 0 -0.02 0 0 c1_ 19.61 12.67 6.87 0 0 0
e2_ 0 0 0 0 0.08 0 c2_ 12.67 23.54 8.59 0 0 0
e3_ 0 0 0 0 0 0.07 c3_ 6.87 8.59 18.63 0 0 0
d1_ 0 0 0 -1.98 0 0 c4_ 0 0 0 8.5 0 0
d2_ 0 0 0 0 15.91 0 c5_ 0 0 0 0 4.86 0
d3_ 0 0 0 0 0 5.96 c6_ 0 0 0 0 0 11.8
210
Crystal Name: 2-[(4-nitrophenyl)methylidene]-1-benzofuran-3(2H)-one     Chemical Formula: C15H9NO4     H-M Space Group: P1


HD View  3D View  Crystal Details
7131057		 e1_ -0.06 -0.03 -0.08 -0.02 -0.05 -0.01 c1_ 23.33 12.85 14.75 2.82 4.53 1.01
e2_ -0.05 0.04 -0.07 -0.02 -0.04 -0.02 c2_ 12.85 29.13 21.79 2.64 6.27 2.4
e3_ -0.05 -0.11 -0.08 -0.04 -0.05 -0.05 c3_ 14.75 21.79 30.1 7.15 8.33 4.09
d1_ -1.48 2.57 -2.97 2.59 -4.78 -1.08 c4_ 2.82 2.64 7.15 8.23 3.36 3.96
d2_ -0.91 7.24 -6.55 0.05 -6.47 8 c5_ 4.53 6.27 8.33 3.36 7.66 2.65
d3_ 0.93 -5.23 2.9 -11.21 -7.59 17.57 c6_ 1.01 2.4 4.09 3.96 2.65 0.91
211
Crystal Name: Theoretical Structure*     Chemical Formula: NA*     H-M Space Group: P21


HD View  3D View  Crystal Details
7200099		 e1_ 0 0 0 -0.08 0 0.12 c1_ 30.5 11.36 10.16 0 -2.97 0
e2_ 0.02 0.21 -0.01 0 0.02 0 c2_ 11.36 19.52 8.52 0 -1.32 0
e3_ 0 0 0 0.04 0 -0.08 c3_ 10.16 8.52 18.76 0 -0.03 0
d1_ 0 0 0 -7.53 0 15.61 c4_ 0 0 0 8.09 0 -0.93
d2_ -1.96 15.33 -6.49 0 10.04 0 c5_ -2.97 -1.32 -0.03 0 3.68 0
d3_ 0 0 0 4.16 0 -11.06 c6_ 0 0 0 -0.93 0 7.31
212
Crystal Name: 2-((Dimethylamino)methyl)aniline     Chemical Formula: C9H14N2     H-M Space Group: P21


HD View  3D View  Crystal Details
4326344		 e1_ 0 0 0 0.01 0 -0.01 c1_ 17.46 8.58 9.1 0 0.11 0
e2_ -0.01 0.02 -0.03 0 0.02 0 c2_ 8.58 13.61 9.52 0 0.14 0
e3_ 0 0 0 -0.03 0 0 c3_ 9.1 9.52 12.46 0 0.77 0
d1_ 0 0 0 1.01 0 -1.32 c4_ 0 0 0 6.29 0 0.36
d2_ 0.74 7.52 -9.19 0 3.94 0 c5_ 0.11 0.14 0.77 0 5.68 0
d3_ 0 0 0 -4.64 0 -0.31 c6_ 0 0 0 0.36 0 4.95
213
Crystal Name: Methanol     Chemical Formula: CH4O     H-M Space Group: P212121


HD View  3D View  Crystal Details
4503066		 e1_ 0 0 0 0.02 0 0 c1_ 21.62 6.21 8.45 0 0 0
e2_ 0 0 0 0 0.32 0 c2_ 6.21 16.33 7.05 0 0 0
e3_ 0 0 0 0 0 0.01 c3_ 8.45 7.05 11.4 0 0 0
d1_ 0 0 0 2.63 0 0 c4_ 0 0 0 6.63 0 0
d2_ 0 0 0 0 49.17 0 c5_ 0 0 0 0 6.57 0
d3_ 0 0 0 0 0 1.7 c6_ 0 0 0 0 0 5.07
214
Crystal Name: 4-(1-Hydroxypent-4-en-2-yl)-1,3-oxazolidin-2-one     Chemical Formula: C8H13NO3     H-M Space Group: P21


HD View  3D View  Crystal Details
7151726		 e1_ 0 0 0 0 0 -0.15 c1_ 22.57 12.01 10.76 0 -1.89 0
e2_ 0 -0.12 -0.03 0 0.02 0 c2_ 12.01 15.57 11.03 0 -2.16 0
e3_ 0 0 0 -0.03 0 0.03 c3_ 10.76 11.03 16.05 0 0.2 0
d1_ 0 0 0 -4.34 0 -17.35 c4_ 0 0 0 4.4 0 -1.26
d2_ 5.94 -16.44 5.55 0 -3.12 0 c5_ -1.89 -2.16 0.2 0 3.04 0
d3_ 0 0 0 -6.65 0 2.47 c6_ 0 0 0 -1.26 0 8.84
215
Crystal Name: D-(2-Isocyanopropionyl)-L-alanine prop-2-ynol ester     Chemical Formula: C10H12N2O3     H-M Space Group: P1


HD View  3D View  Crystal Details
7202788		 e1_ -0.21 -0.04 -0.01 0.02 -0.02 -0.01 c1_ 32.36 12.46 6.16 -0.34 -1.93 6.03
e2_ 0.08 0.08 0.1 0 0.05 -0.1 c2_ 12.46 18.17 7.37 0.02 0.99 5.18
e3_ -0.02 0.03 0.1 -0.01 0 -0.01 c3_ 6.16 7.37 20.32 -2.84 1.17 1.25
d1_ -8.94 3.19 1.86 2.59 -11.02 1.88 c4_ -0.34 0.02 -2.84 5.4 -0.49 0.54
d2_ 4.02 4.68 2.8 4.61 12.98 -16.62 c5_ -1.93 0.99 1.17 -0.49 3.6 -0.23
d3_ -2.05 1.49 5.16 0.05 -2.42 -1.29 c6_ 6.03 5.18 1.25 0.54 -0.23 8.84
216
Crystal Name: β-D-galactose     Chemical Formula: C5H12O4     H-M Space Group: I-4


HD View  3D View  Crystal Details
1557299		 e1_ 0 0 0 0 0 0 c1_ 63.43 42.02 6.32 0 0 2.15
e2_ 0 0 0 0 0 0 c2_ 42.02 63.43 6.32 0 0 -2.15
e3_ -0.06 0.06 0 0 0 0.08 c3_ 6.32 6.32 20.94 0 0 0
d1_ 0 0 0 -0.76 0.43 0 c4_ 0 0 0 4.42 0 0
d2_ 0 0 0 -0.43 -0.76 0 c5_ 0 0 0 0 4.42 0
d3_ -3.53 3.53 0 0 0 6.09 c6_ 2.15 -2.15 0 0 0 16.42
217
Crystal Name: Coumarin     Chemical Formula: C9H6O2     H-M Space Group: P21


HD View  3D View  Crystal Details
4003856		 e1_ 0 0 0 0.07 0 0.09 c1_ 12.62 6.18 6.98 0 7.2 0
e2_ 0.08 -0.01 0.28 0 0.15 0 c2_ 6.18 22.21 13.4 0 4.2 0
e3_ 0 0 0 0.06 0 0.1 c3_ 6.98 13.4 22.21 0 5.15 0
d1_ 0 0 0 4.14 0 114.26 c4_ 0 0 0 4.24 0 0.44
d2_ 13.46 -13.02 21.73 0 -22.96 0 c5_ 7.2 4.2 5.15 0 -0.04 0
d3_ 0 0 0 0.76 0 131.04 c6_ 0 0 0 0.44 0 0.74
218
Crystal Name: NA     Chemical Formula: CH4N2O     H-M Space Group: P-421m


HD View  3D View  Crystal Details
2022025		 e1_ 0 0 0 0.09 0 0 c1_ 14.5 14.55 12.43 0 0 0
e2_ 0 0 0 0 0.09 0 c2_ 14.55 14.5 12.43 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 12.43 12.43 71.41 0 0 0
d1_ 0 0 0 10.79 0 0 c4_ 0 0 0 8.11 0 0
d2_ 0 0 0 0 10.79 0 c5_ 0 0 0 0 8.11 0
d3_ 0 0 0 0 0 -1.58 c6_ 0 0 0 0 0 19.02
219
Crystal Name: Ammonium oxalate monohydrate     Chemical Formula: C2H10N2O5     H-M Space Group: P21212


HD View  3D View  Crystal Details
2310958		 e1_ 0 0 0 -0.05 0 0 c1_ 64.37 26.77 20.18 0 0 0
e2_ 0 0 0 0 0 0 c2_ 26.77 67.52 26.79 0 0 0
e3_ 0 0 0 0 0 -0.04 c3_ 20.18 26.79 37.65 0 0 0
d1_ 0 0 0 -3.8 0 0 c4_ 0 0 0 13.01 0 0
d2_ 0 0 0 0 -0.01 0 c5_ 0 0 0 0 11.62 0
d3_ 0 0 0 0 0 -2.47 c6_ 0 0 0 0 0 17.27
220
Crystal Name: 2-Amino-6-benzyloxy-4-(N-phenylamino)-5-nitrosopyrimidine     Chemical Formula: C17H15N5O2     H-M Space Group: P1


HD View  3D View  Crystal Details
2103872		 e1_ 0.04 0.09 0.01 0 -0.01 -0.09 c1_ 19.28 16.14 12.97 -1.91 4.48 -5.55
e2_ -0.08 -0.13 0.02 0 -0.01 0.13 c2_ 16.14 24.99 11.04 2.65 0.1 -8.85
e3_ -0.01 -0.02 -0.04 -0.01 0.01 0 c3_ 12.97 11.04 22.89 2.24 4.56 1.44
d1_ 2.09 -3.59 2.4 5.04 -5.76 -11.6 c4_ -1.91 2.65 2.24 4.1 -0.46 1.14
d2_ -6.3 2.08 3.32 -8.71 2.5 10.84 c5_ 4.48 0.1 4.56 -0.46 8.97 -2.16
d3_ 0.36 2.09 -3.77 -1.2 4.05 3.53 c6_ -5.55 -8.85 1.44 1.14 -2.16 11.08
221
Crystal Name: L-histidine     Chemical Formula: C6H9N3O2     H-M Space Group: P21


HD View  3D View  Crystal Details
5000417		 e1_ 0 0 0 0.02 0 -0.12 c1_ 35.23 12.44 8.93 0 0.13 0
e2_ 0.05 0.05 -0.03 0 -0.04 0 c2_ 12.44 21.53 8.07 0 1.81 0
e3_ 0 0 0 0.01 0 -0.01 c3_ 8.93 8.07 93.28 0 -11.01 0
d1_ 0 0 0 4.55 0 -14.94 c4_ 0 0 0 4.68 0 0
d2_ 0.37 5.1 -3.17 0 -20.29 0 c5_ 0.13 1.81 -11.01 0 4.21 0
d3_ 0 0 0 1.56 0 -0.89 c6_ 0 0 0 0 0 8.17
222
Crystal Name: Hydroxyimidazole     Chemical Formula: C3H4N2O     H-M Space Group: P212121


HD View  3D View  Crystal Details
1508496		 e1_ 0 0 0 0 0 0 c1_ 11.39 8.53 11.69 0 0 0
e2_ 0 0 0 0 0.04 0 c2_ 8.53 12.17 10.22 0 0 0
e3_ 0 0 0 0 0 0.11 c3_ 11.69 10.22 19.85 0 0 0
d1_ 0 0 0 -0.63 0 0 c4_ 0 0 0 3.63 0 0
d2_ 0 0 0 0 7.44 0 c5_ 0 0 0 0 5.81 0
d3_ 0 0 0 0 0 15.83 c6_ 0 0 0 0 0 7.04
223
Crystal Name: (S)-2-(1,3-Dioxoisoindolin-2-yl)propanoic acid     Chemical Formula: C11H9NO4     H-M Space Group: P21


HD View  3D View  Crystal Details
2211235		 e1_ 0 0 0 0.01 0 -0.01 c1_ 14.06 12.24 11.91 0 0.18 0
e2_ -0.02 -0.01 0.02 0 -0.02 0 c2_ 12.24 16.64 12.78 0 -0.53 0
e3_ 0 0 0 0.03 0 -0.02 c3_ 11.91 12.78 18.76 0 3.83 0
d1_ 0 0 0 1.82 0 -1.44 c4_ 0 0 0 5.59 0 2.43
d2_ -5.75 -7.69 13.65 0 -17.33 0 c5_ 0.18 -0.53 3.83 0 4.39 0
d3_ 0 0 0 5.93 0 -2.75 c6_ 0 0 0 2.43 0 11.7
224
Crystal Name: Oxammite     Chemical Formula: C2H2N2O5     H-M Space Group: P21212


HD View  3D View  Crystal Details
9011127		 e1_ 0 0 0 0.03 0 0 c1_ 5.06 2.89 0.04 0 0 0
e2_ 0 0 0 0 0.01 0 c2_ 2.89 4.46 -1.57 0 0 0
e3_ 0 0 0 0 0 0 c3_ 0.04 -1.57 8.07 0 0 0
d1_ 0 0 0 -18.32 0 0 c4_ 0 0 0 -1.42 0 0
d2_ 0 0 0 0 -7.76 0 c5_ 0 0 0 0 -0.85 0
d3_ 0 0 0 0 0 -0.75 c6_ 0 0 0 0 0 -6.26
225
Crystal Name: iminodiacetonitrile     Chemical Formula: C4H5N3     H-M Space Group: P21


HD View  3D View  Crystal Details
2015716		 e1_ 0 0 0 0.02 0 0.06 c1_ 20.58 5.96 9.06 0 1.91 0
e2_ 0.12 0.12 -0.03 0 0.07 0 c2_ 5.96 18.75 9.39 0 -1 0
e3_ 0 0 0 0.06 0 0.01 c3_ 9.06 9.39 16.02 0 1.28 0
d1_ 0 0 0 5.25 0 14.9 c4_ 0 0 0 8.24 0 -1.56
d2_ 7 12.17 -14.31 0 19.58 0 c5_ 1.91 -1 1.28 0 4.57 0
d3_ 0 0 0 8.62 0 4.9 c6_ 0 0 0 -1.56 0 4.88