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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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. A preprint with full methodology and discussion will be available to cite in the coming weeks if you choose to use this database for your research.
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
51
Crystal Name: Pyrimidine     Chemical Formula: C4H4N2     H-M Space Group: Pna21


HD View  3D View  Crystal Details
4516343		 e1_ 0 0 0 0 0.02 0 c1_ 21.13 12.91 4.93 0 0 0
e2_ 0 0 0 0.01 0 0 c2_ 12.91 29.83 8.76 0 0 0
e3_ 0.07 0.02 0.04 0 0 0 c3_ 4.93 8.76 23.38 0 0 0
d1_ 0 0 0 0 -39.6 0 c4_ 0 0 0 1.64 0 0
d2_ 0 0 0 8.06 0 0 c5_ 0 0 0 0 -0.42 0
d3_ 3.43 -1.05 1.34 0 0 0 c6_ 0 0 0 0 0 5.5
52
Crystal Name: 4-aminobenzoic acid     Chemical Formula: C7H7NO2     H-M Space Group: Pc


HD View  3D View  Crystal Details
7232199		 e1_ 0.09 0.01 -0.02 0 0.02 0 c1_ 27.11 15.98 12.27 0 2.85 0
e2_ 0 0 0 -0.04 0 0.02 c2_ 15.98 20.92 16.27 0 -4.62 0
e3_ 0.05 0 0 0 0.07 0 c3_ 12.27 16.27 21.01 0 1.53 0
d1_ 5.66 -1.55 -2.88 0 -0.03 0 c4_ 0 0 0 6.79 0 -3.93
d2_ 0 0 0 -5.77 0 -0.68 c5_ 2.85 -4.62 1.53 0 10.95 0
d3_ -1.38 8.43 -6.48 0 11.64 0 c6_ 0 0 0 -3.93 0 8.79
53
Crystal Name: n-Methyl-4-hydroxyproline     Chemical Formula: C6H11NO3     H-M Space Group: P21


HD View  3D View  Crystal Details
2201566		 e1_ 0 0 0 0 0 -0.1 c1_ 20.17 11.72 11.91 0 0.3 0
e2_ -0.08 -0.01 0 0 0.02 0 c2_ 11.72 21.68 14.24 0 3.36 0
e3_ 0 0 0 -0.09 0 -0.08 c3_ 11.91 14.24 33 0 0.34 0
d1_ 0 0 0 6.31 0 -15.49 c4_ 0 0 0 8.98 0 3.51
d2_ -5.49 1.22 1.35 0 1.44 0 c5_ 0.3 3.36 0.34 0 12.21 0
d3_ 0 0 0 -7.19 0 -7.67 c6_ 0 0 0 3.51 0 7.57
54
Crystal Name: Oxammite     Chemical Formula: C2H2N2O5     H-M Space Group: P21212


HD View  3D View  Crystal Details
9014965		 e1_ 0 0 0 0.04 0 0 c1_ 2.31 1.6 2.35 0 0 0
e2_ 0 0 0 0 0.01 0 c2_ 1.6 5.49 -0.19 0 0 0
e3_ 0 0 0 0 0 0.02 c3_ 2.35 -0.19 7.84 0 0 0
d1_ 0 0 0 -19.08 0 0 c4_ 0 0 0 -1.88 0 0
d2_ 0 0 0 0 -6.39 0 c5_ 0 0 0 0 -1.18 0
d3_ 0 0 0 0 0 -15.36 c6_ 0 0 0 0 0 -0.99
55
Crystal Name: 3-Aminoxanthene-9-one     Chemical Formula: C13H9NO2     H-M Space Group: P21


HD View  3D View  Crystal Details
2001268		 e1_ 0 0 0 -0.03 0 0.02 c1_ 18.11 16.26 14.69 0 -2.22 0
e2_ 0.01 0.02 0.09 0 -0.03 0 c2_ 16.26 15.2 15.67 0 -0.17 0
e3_ 0 0 0 0 0 0.08 c3_ 14.69 15.67 27.72 0 -3.11 0
d1_ 0 0 0 -69.18 0 22.11 c4_ 0 0 0 1.08 0 2.07
d2_ 18.97 -29.11 10.09 0 4.64 0 c5_ -2.22 -0.17 -3.11 0 8.04 0
d3_ 0 0 0 -50.84 0 25.3 c6_ 0 0 0 2.07 0 7.32
56
Crystal Name: Cyclo(glycyl-L-seryl)     Chemical Formula: C5H8N2O3     H-M Space Group: P21


HD View  3D View  Crystal Details
2004537		 e1_ 0 0 0 -0.02 0 0.05 c1_ 32.97 13.6 20.92 0 6.2 0
e2_ 0.09 0.05 -0.04 0 0.06 0 c2_ 13.6 39.7 9.86 0 4.47 0
e3_ 0 0 0 0.09 0 0.04 c3_ 20.92 9.86 29.11 0 4.62 0
d1_ 0 0 0 -14.24 0 19.55 c4_ 0 0 0 10.89 0 6.95
d2_ 5.66 0.36 -6.19 0 4.79 0 c5_ 6.2 4.47 4.62 0 9.87 0
d3_ 0 0 0 11.42 0 -5.44 c6_ 0 0 0 6.95 0 7.74
57
Crystal Name: N'-Aminopyridine-2-carboximidamide     Chemical Formula: C6H8N4     H-M Space Group: P21


HD View  3D View  Crystal Details
2242232		 e1_ 0 0 0 -0.01 0 -0.11 c1_ 25.35 12.87 15.22 0 1.36 0
e2_ 0.03 -0.08 -0.11 0 0 0 c2_ 12.87 25.87 13.49 0 -1.87 0
e3_ 0 0 0 0.01 0 -0.02 c3_ 15.22 13.49 31.09 0 0.19 0
d1_ 0 0 0 -14.43 0 -22.19 c4_ 0 0 0 4.25 0 -2.19
d2_ 6.04 -3.78 -4.97 0 -1.28 0 c5_ 1.36 -1.87 0.19 0 7.43 0
d3_ 0 0 0 0.25 0 -3.3 c6_ 0 0 0 -2.19 0 6.25
58
Crystal Name: Phenanthrene     Chemical Formula: C14H10     H-M Space Group: P21


HD View  3D View  Crystal Details
5000181		 e1_ 0 0 0 0 0 0.01 c1_ 10.41 10.8 8.53 0 -0.07 0
e2_ 0 0 0 0 0 0 c2_ 10.8 12.62 7.82 0 -0.2 0
e3_ 0 0 0 -0.01 0 -0.01 c3_ 8.53 7.82 21.49 0 1.43 0
d1_ 0 0 0 1.63 0 2.21 c4_ 0 0 0 1.99 0 -0.29
d2_ -5.75 4.7 0.66 0 0.46 0 c5_ -0.07 -0.2 1.43 0 2.5 0
d3_ 0 0 0 -5.65 0 -2.28 c6_ 0 0 0 -0.29 0 4.39
59
Crystal Name: Glycine     Chemical Formula: C2H5NO2     H-M Space Group: P21


HD View  3D View  Crystal Details
4505645		 e1_ 0 0 0 -0.11 0 0.22 c1_ 66.91 13.34 21 0 -8.21 0
e2_ 0.01 -0.11 0.1 0 -0.06 0 c2_ 13.34 27.37 14.88 0 -3.1 0
e3_ 0 0 0 0.02 0 -0.06 c3_ 21 14.88 78.56 0 -20.33 0
d1_ 0 0 0 -18.6 0 45.8 c4_ 0 0 0 8.82 0 1.23
d2_ 0.4 -5.19 1.49 0 -2.48 0 c5_ -8.21 -3.1 -20.33 0 17.45 0
d3_ 0 0 0 3.62 0 -12.64 c6_ 0 0 0 1.23 0 5.2
60
Crystal Name: L-(+)-lactic acid     Chemical Formula: C3H6O3     H-M Space Group: P212121


HD View  3D View  Crystal Details
5000199		 e1_ 0 0 0 -0.02 0 0 c1_ 14.11 12.27 9.51 0 0 0
e2_ 0 0 0 0 -0.08 0 c2_ 12.27 23.55 15.5 0 0 0
e3_ 0 0 0 0 0 0.04 c3_ 9.51 15.5 23.74 0 0 0
d1_ 0 0 0 -1.8 0 0 c4_ 0 0 0 8.42 0 0
d2_ 0 0 0 0 -8.82 0 c5_ 0 0 0 0 8.55 0
d3_ 0 0 0 0 0 2.74 c6_ 0 0 0 0 0 14.5
61
Crystal Name: Dibenzo[c,e]oxepine-5,7-dione     Chemical Formula: C14H8O3     H-M Space Group: P21212


HD View  3D View  Crystal Details
7212769		 e1_ 0 0 0 -0.02 0 0 c1_ 35.43 14.44 15.17 0 0 0
e2_ 0 0 0 0 0.1 0 c2_ 14.44 19.02 5.54 0 0 0
e3_ 0 0 0 0 0 0 c3_ 15.17 5.54 31.21 0 0 0
d1_ 0 0 0 -6.71 0 0 c4_ 0 0 0 3.41 0 0
d2_ 0 0 0 0 23.13 0 c5_ 0 0 0 0 4.4 0
d3_ 0 0 0 0 0 1.33 c6_ 0 0 0 0 0 3.04
62
Crystal Name: (2E)-1-Phenyl-2-[1-(2-phenylprop-2-en-1-yl)pyrrolidin-2-ylidene]ethanone     Chemical Formula: C21H21NO     H-M Space Group: P1


HD View  3D View  Crystal Details
2236837		 e1_ 0.04 -0.01 0.04 -0.03 0.03 -0.01 c1_ 12.31 8.76 10.09 2.28 3.36 6.14
e2_ 0 -0.07 0.03 0.01 0 0 c2_ 8.76 20.09 10.65 -2.26 4.47 2.52
e3_ 0.01 0.02 0.02 0 -0.01 -0.01 c3_ 10.09 10.65 12.56 0.43 0.98 3.42
d1_ 1.85 -10.22 10.43 -10.91 11.49 -2.11 c4_ 2.28 -2.26 0.43 5.51 0.3 3.12
d2_ -3.39 -10.74 15 1.62 8.23 -6.86 c5_ 3.36 4.47 0.98 0.3 5.12 0.42
d3_ -7.39 -0.33 6.92 0.88 1.74 3.47 c6_ 6.14 2.52 3.42 3.12 0.42 1.26
63
Crystal Name: But-2-ynoic acid     Chemical Formula: C4H4O2     H-M Space Group: P21


HD View  3D View  Crystal Details
7054721		 e1_ 0 0 0 -0.05 0 0.07 c1_ 17.41 5.91 6.06 0 -1.32 0
e2_ -0.03 -0.02 0 0 -0.02 0 c2_ 5.91 24.41 11.05 0 -3.33 0
e3_ 0 0 0 0.08 0 -0.04 c3_ 6.06 11.05 15.26 0 -0.85 0
d1_ 0 0 0 -83.98 0 -126.66 c4_ 0 0 0 10.83 0 -6.75
d2_ -2.01 -1.68 1.69 0 -4.88 0 c5_ -1.32 -3.33 -0.85 0 4.51 0
d3_ 0 0 0 -9.72 0 -28.11 c6_ 0 0 0 -6.75 0 3.89
64
Crystal Name: C4 H4 O2     Chemical Formula: But-2-ynoicacid     H-M Space Group: P21


HD View  3D View  Crystal Details
7054718		 e1_ 0 0 0 0.03 0 -0.06 c1_ 16.7 7.61 2.47 0 -0.49 0
e2_ 0.02 0.02 0 0 0 0 c2_ 7.61 24.26 12.79 0 -3.33 0
e3_ 0 0 0 0.02 0 0.02 c3_ 2.47 12.79 4.88 0 -0.77 0
d1_ 0 0 0 -1939.81 0 -3330.94 c4_ 0 0 0 10.43 0 -6.08
d2_ 1.65 -1.91 4.04 0 -0.81 0 c5_ -0.49 -3.33 -0.77 0 3.77 0
d3_ 0 0 0 1340.32 0 2295.12 c6_ 0 0 0 -6.08 0 3.56
65
Crystal Name: 4-hydroxybenzamide     Chemical Formula: C7H7NO2     H-M Space Group: P21


HD View  3D View  Crystal Details
4507100		 e1_ 0 0 0 0 0 0.04 c1_ 12.26 12.99 10.73 0 -0.09 0
e2_ 0.01 -0.15 0.13 0 0.02 0 c2_ 12.99 35.12 14.36 0 0.8 0
e3_ 0 0 0 -0.1 0 -0.04 c3_ 10.73 14.36 70.35 0 9.24 0
d1_ 0 0 0 -1.21 0 8.93 c4_ 0 0 0 8.07 0 1.03
d2_ 6.27 -7.73 2.78 0 -1.83 0 c5_ -0.09 0.8 9.24 0 1.75 0
d3_ 0 0 0 -11.98 0 -6.71 c6_ 0 0 0 1.03 0 4.34
66
Crystal Name: 1,3-dimethylurea     Chemical Formula: C3H8N2O     H-M Space Group: P21212


HD View  3D View  Crystal Details
2105329		 e1_ 0 0 0 -0.12 0 0 c1_ 6.99 6.99 3.82 0 0 0
e2_ 0 0 0 0 0 0 c2_ 6.99 9.85 4 0 0 0
e3_ 0 0 0 0 0 0 c3_ 3.82 4 61.61 0 0 0
d1_ 0 0 0 -158.1 0 0 c4_ 0 0 0 0.79 0 0
d2_ 0 0 0 0 0.5 0 c5_ 0 0 0 0 2.8 0
d3_ 0 0 0 0 0 0.35 c6_ 0 0 0 0 0 8.65
67
Crystal Name: Perdeutero-1,3,5,7-tetraazatricyclo[3.3.1.13,7]decane     Chemical Formula: C6D12N4     H-M Space Group: I-43m


HD View  3D View  Crystal Details
2300672		 e1_ 0 0 0 0.07 0 0 c1_ 26.69 6.14 6.14 0 0 0
e2_ 0 0 0 0 0.07 0 c2_ 6.14 26.69 6.14 0 0 0
e3_ 0 0 0 0 0 0.07 c3_ 6.14 6.14 26.69 0 0 0
d1_ 0 0 0 12.81 0 0 c4_ 0 0 0 5.57 0 0
d2_ 0 0 0 0 12.81 0 c5_ 0 0 0 0 5.57 0
d3_ 0 0 0 0 0 12.81 c6_ 0 0 0 0 0 5.57
68
Crystal Name: urea     Chemical Formula: CH4N2O     H-M Space Group: P-421m


HD View  3D View  Crystal Details
1566504		 e1_ 0 0 0 0.08 0 0 c1_ 13.29 12.82 11.79 0 0 0
e2_ 0 0 0 0 0.08 0 c2_ 12.82 13.29 11.79 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 11.79 11.79 64.81 0 0 0
d1_ 0 0 0 10.56 0 0 c4_ 0 0 0 7.88 0 0
d2_ 0 0 0 0 10.56 0 c5_ 0 0 0 0 7.88 0
d3_ 0 0 0 0 0 -1.9 c6_ 0 0 0 0 0 17.33
69
Crystal Name: 3-Cyano-4-(3-cyano-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazole-2-oxide     Chemical Formula: C6N6O3     H-M Space Group: P21


HD View  3D View  Crystal Details
7203943		 e1_ 0 0 0 -0.01 0 -0.03 c1_ 12.25 10.76 7.25 0 -2.17 0
e2_ -0.02 0 -0.02 0 0.01 0 c2_ 10.76 11.28 8.23 0 -1.79 0
e3_ 0 0 0 -0.02 0 -0.01 c3_ 7.25 8.23 13.86 0 0.46 0
d1_ 0 0 0 -5.98 0 -10.46 c4_ 0 0 0 4.73 0 -2.22
d2_ -8.5 12.65 -4.98 0 8.4 0 c5_ -2.17 -1.79 0.46 0 1.72 0
d3_ 0 0 0 -6.66 0 -6.93 c6_ 0 0 0 -2.22 0 4.25
70
Crystal Name:      Chemical Formula: C10H17NO     H-M Space Group: P21


HD View  3D View  Crystal Details
1559510		 e1_ 0 0 0 -0.03 0 0.01 c1_ -7.92 -7.55 -4.76 0 -3.2 0
e2_ -0.01 -0.05 0.06 0 0.08 0 c2_ -7.55 -7.7 -4.12 0 -3.99 0
e3_ 0 0 0 0.01 0 -0.05 c3_ -4.76 -4.12 -3.27 0 -2.15 0
d1_ 1.18 -0.35 -0.79 46.73 -0.43 -49.98 c4_ 0 0 0 0.37 0 0.95
d2_ 164.87 -43.6 -190.68 0 -17.52 0 c5_ -3.2 -3.99 -2.15 0 -1.27 0
d3_ 0.22 -0.04 -0.13 -70.96 -0.11 34.71 c6_ 0 0 0 0.95 0 0.64
71
Crystal Name: 2-(1,2-Diacetylhydrazino)acetamide     Chemical Formula: C6H11N3O3     H-M Space Group: P21


HD View  3D View  Crystal Details
7106863		 e1_ 0 0 0 0 0 -0.08 c1_ 31.65 12.35 16.77 0 -4.98 0
e2_ -0.04 -0.26 0.09 0 0 0 c2_ 12.35 28.8 11.97 0 0.46 0
e3_ 0 0 0 -0.01 0 0.02 c3_ 16.77 11.97 34.48 0 -4.71 0
d1_ 0 0 0 5.68 0 -17.91 c4_ 0 0 0 3.15 0 0.74
d2_ 0.64 -12.6 7.5 0 5.37 0 c5_ -4.98 0.46 -4.71 0 7.38 0
d3_ 0 0 0 -3.93 0 5.02 c6_ 0 0 0 0.74 0 4.51
72
Crystal Name: urea     Chemical Formula: CH4N2O     H-M Space Group: P-421m


HD View  3D View  Crystal Details
1566518		 e1_ 0 0 0 0.07 0 0 c1_ 13.51 13.97 12.06 0 0 0
e2_ 0 0 0 0 0.07 0 c2_ 13.97 13.51 12.06 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 12.06 12.06 67.75 0 0 0
d1_ 0 0 0 9.11 0 0 c4_ 0 0 0 8.07 0 0
d2_ 0 0 0 0 9.11 0 c5_ 0 0 0 0 8.07 0
d3_ 0 0 0 0 0 -1.88 c6_ 0 0 0 0 0 17.98
73
Crystal Name: (indazolo[2,3-a]quinolin-11(6aH)-yl)(phenyl)methanone     Chemical Formula: C22H16N2O     H-M Space Group: P1


HD View  3D View  Crystal Details
4035179		 e1_ 0.01 -0.04 0.03 -0.02 -0.01 -0.03 c1_ 16.38 11.86 10.84 -1.77 -0.07 0.08
e2_ 0 0 0.02 -0.03 -0.01 -0.01 c2_ 11.86 19.02 9.96 -0.86 1.95 -1.55
e3_ 0.02 -0.02 -0.12 -0.03 0 -0.01 c3_ 10.84 9.96 22.67 2.28 1.36 3.4
d1_ 1.44 -6.67 5.53 -2.8 -0.84 -10.59 c4_ -1.77 -0.86 2.28 5.69 1.2 1.69
d2_ -3.59 -0.02 3.74 -7.77 -0.72 -2.21 c5_ -0.07 1.95 1.36 1.2 5.84 -0.58
d3_ 8.7 -1.5 -9.52 0.04 2.99 4 c6_ 0.08 -1.55 3.4 1.69 -0.58 5.29
74
Crystal Name: RR-tartaric acid     Chemical Formula: C4H6O6     H-M Space Group: P21


HD View  3D View  Crystal Details
7241735		 e1_ 0 0 0 -0.19 0 0.11 c1_ 47.85 13.06 27.84 0 -9.47 0
e2_ 0.11 0.09 0.17 0 -0.06 0 c2_ 13.06 22.99 12.35 0 -4.55 0
e3_ 0 0 0 0.15 0 -0.1 c3_ 27.84 12.35 101.87 0 -26.94 0
d1_ 0 0 0 -14.03 0 8.01 c4_ 0 0 0 12.6 0 -2.04
d2_ 0.94 2.83 0.78 0 -1.04 0 c5_ -9.47 -4.55 -26.94 0 19.12 0
d3_ 0 0 0 10.59 0 -8.29 c6_ 0 0 0 -2.04 0 9.73
75
Crystal Name: 2-methyl-1H-imidazole     Chemical Formula: C4H6N2     H-M Space Group: P212121


HD View  3D View  Crystal Details
7244957		 e1_ 0 0 0 0 0 0 c1_ 9.51 9.27 2.63 0 0 0
e2_ 0 0 0 0 -0.01 0 c2_ 9.27 12.53 1.82 0 0 0
e3_ 0 0 0 0 0 -0.02 c3_ 2.63 1.82 41.93 0 0 0
d1_ 0 0 0 0.68 0 0 c4_ 0 0 0 2.34 0 0
d2_ 0 0 0 0 -3.85 0 c5_ 0 0 0 0 1.44 0
d3_ 0 0 0 0 0 -2.19 c6_ 0 0 0 0 0 8.29






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