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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
101
Crystal Name: L-malic acid nicotinamide     Chemical Formula: C16H18N4O7     H-M Space Group: P1


HD View  3D View  Crystal Details
7240319		 e1_ 0.03 0.22 0.02 -0.04 -0.03 0.1 c1_ 39.26 21.21 22 -2.14 -8.31 9.15
e2_ 0.03 0.89 -0.06 -0.09 0.05 0.36 c2_ 21.21 37.17 19.7 1.91 -3.76 10.36
e3_ -0.01 0.3 -0.04 -0.02 0.06 0.15 c3_ 22 19.7 38.24 8.73 -8.92 2.62
d1_ -4.49 7.6 -1.07 -2.71 -2.82 4.79 c4_ -2.14 1.91 8.73 11.47 1.27 -3.73
d2_ -16.22 34.01 -10.86 -2.55 -1.5 18 c5_ -8.31 -3.76 -8.92 1.27 13.06 -1.96
d3_ -6.24 10.07 -2.98 1.21 2.89 12.12 c6_ 9.15 10.36 2.62 -3.73 -1.96 9.75
102
Crystal Name: 2-Ethylisoindoline-1,3-dione     Chemical Formula: C10H9NO2     H-M Space Group: P21


HD View  3D View  Crystal Details
2211378		 e1_ 0 0 0 0 0 0.06 c1_ 20.79 11.04 13.39 0 -0.03 0
e2_ 0.03 -0.01 0.03 0 -0.01 0 c2_ 11.04 13.26 11.65 0 2.24 0
e3_ 0 0 0 0.04 0 0 c3_ 13.39 11.65 17.67 0 0.76 0
d1_ 0 0 0 -7.66 0 10.83 c4_ 0 0 0 2.97 0 1.77
d2_ 1.29 -5.39 4.51 0 -1.21 0 c5_ -0.03 2.24 0.76 0 4.36 0
d3_ 0 0 0 16.77 0 -5.02 c6_ 0 0 0 1.77 0 6.43
103
Crystal Name: p-aminobenzoic acid     Chemical Formula: C7H7NO2     H-M Space Group: Pc


HD View  3D View  Crystal Details
7232195		 e1_ 0.1 0 -0.01 0 0.02 0 c1_ 26.02 15.69 12.1 0 2.58 0
e2_ 0 0 0 -0.02 0 0.03 c2_ 15.69 21.24 16.15 0 -4.46 0
e3_ 0.06 -0.02 0.01 0 0.07 0 c3_ 12.1 16.15 20.75 0 1.12 0
d1_ 8.05 -6.94 0.39 0 -2.99 0 c4_ 0 0 0 8.04 0 -4.45
d2_ 0 0 0 -1.25 0 2.37 c5_ 2.58 -4.46 1.12 0 10.35 0
d3_ 2.93 -2.28 0.39 0 4.98 0 c6_ 0 0 0 -4.45 0 9.57
104
Crystal Name: (2R,4S,5R)-2-tert-Butyl-3-(furan-2-carbonyl)-5-methyloxazolidine-4-carboxylic acid     Chemical Formula: C14H19NO5     H-M Space Group: P1


HD View  3D View  Crystal Details
4507426		 e1_ 0.03 -0.01 0 -0.02 0.04 0 c1_ 26.5 12.87 10.38 1.57 -1.98 -0.64
e2_ -0.06 0.01 0.02 0.04 0 -0.02 c2_ 12.87 15.93 6.17 1.53 -1.07 0.59
e3_ -0.01 0.03 0.07 0.02 -0.02 -0.01 c3_ 10.38 6.17 20.17 1.32 -2.76 -2.54
d1_ 2.74 -2.14 -0.34 0.28 6.15 -1.89 c4_ 1.57 1.53 1.32 5.37 -3.45 -1.28
d2_ -5.17 3.14 2.6 10.66 6.11 -3.17 c5_ -1.98 -1.07 -2.76 -3.45 7.36 1.83
d3_ -3.69 2.8 4.29 2.3 -1.13 1.35 c6_ -0.64 0.59 -2.54 -1.28 1.83 4.46
105
Crystal Name: urea     Chemical Formula: CH4N2O     H-M Space Group: P-421m


HD View  3D View  Crystal Details
1544223		 e1_ 0 0 0 0.09 0 0 c1_ 12.75 13.32 11.68 0 0 0
e2_ 0 0 0 0 0.09 0 c2_ 13.32 12.75 11.68 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 11.68 11.68 65.15 0 0 0
d1_ 0 0 0 11.38 0 0 c4_ 0 0 0 7.62 0 0
d2_ 0 0 0 0 11.38 0 c5_ 0 0 0 0 7.62 0
d3_ 0 0 0 0 0 -1.76 c6_ 0 0 0 0 0 17.52
106
Crystal Name: Pyrimidine     Chemical Formula: C4H4N2     H-M Space Group: Pna21


HD View  3D View  Crystal Details
4516353		 e1_ 0 0 0 0 0.02 0 c1_ 23.08 14.36 5.33 0 0 0
e2_ 0 0 0 0.01 0 0 c2_ 14.36 32.25 9.43 0 0 0
e3_ 0.07 0.02 0.04 0 0 0 c3_ 5.33 9.43 24.78 0 0 0
d1_ 0 0 0 0 -55.78 0 c4_ 0 0 0 1.96 0 0
d2_ 0 0 0 5.97 0 0 c5_ 0 0 0 0 -0.33 0
d3_ 3.37 -1.1 1.18 0 0 0 c6_ 0 0 0 0 0 6.13
107
Crystal Name: Benzotriazol-1-ylmethyl Derivatives     Chemical Formula: C7H6N4O     H-M Space Group: Cc


HD View  3D View  Crystal Details
1558911		 e1_ -0.05 -0.1 -0.07 0 -0.12 0 c1_ 37.48 16.75 43.85 0 30.39 0
e2_ 0 0 0 -0.03 0 -0.06 c2_ 16.75 17.85 12.37 0 2.37 0
e3_ -0.07 -0.07 -0.11 0 -0.04 0 c3_ 43.85 12.37 61.2 0 40.55 0
d1_ -66.29 43.87 10.48 0 40.78 0 c4_ 0 0 0 16.8 0 13.47
d2_ 0 0 0 17.35 0 -24.25 c5_ 30.39 2.37 40.55 0 33.59 0
d3_ -7.69 5.33 -4.89 0 11.3 0 c6_ 0 0 0 13.47 0 12.31
108
Crystal Name: Epsilon glycine     Chemical Formula: C2H5NO2     H-M Space Group: Pc


HD View  3D View  Crystal Details
4504974		 e1_ -0.26 -0.01 0.05 0 0.27 0 c1_ 60.33 14.32 22.59 0 -11.96 0
e2_ 0 0 0 0.02 0 -0.06 c2_ 14.32 30.84 16.23 0 -1.28 0
e3_ 0.01 0.02 0.67 0 -0.31 0 c3_ 22.59 16.23 78.23 0 -21.01 0
d1_ -1.99 -2.56 8.09 0 23.59 0 c4_ 0 0 0 8.93 0 -0.56
d2_ 0 0 0 1.26 0 -7.72 c5_ -11.96 -1.28 -21.01 0 17.62 0
d3_ -4.41 -1.48 6.81 0 -12.38 0 c6_ 0 0 0 -0.56 0 7.59
109
Crystal Name: L-malic acid     Chemical Formula: C4H6O5     H-M Space Group: P21


HD View  3D View  Crystal Details
7229993		 e1_ 0 0 0 -0.07 0 0.07 c1_ 24.88 14.42 12.13 0 0.36 0
e2_ -0.04 0.09 0 0 0.04 0 c2_ 14.42 42.31 16.54 0 -4.87 0
e3_ 0 0 0 0.08 0 0.02 c3_ 12.13 16.54 25.22 0 -3.41 0
d1_ 0 0 0 -2.69 0 3.54 c4_ 0 0 0 14.71 0 -9.61
d2_ -4.4 4.3 0.08 0 7 0 c5_ 0.36 -4.87 -3.41 0 8.44 0
d3_ 0 0 0 12.71 0 10.97 c6_ 0 0 0 -9.61 0 13.29
110
Crystal Name: Glycine     Chemical Formula: C2H5NO2     H-M Space Group: P31


HD View  3D View  Crystal Details
4512893		 e1_ -0.08 0.08 0 -0.08 -0.09 0.02 c1_ 36.45 21.22 18.59 -1.47 0.92 0
e2_ 0.02 -0.02 0 -0.09 0.08 0.08 c2_ 21.22 36.45 18.59 1.47 -0.92 0
e3_ 0.03 0.03 -0.81 0 0 0 c3_ 18.59 18.59 86.54 0 0 0
d1_ -5.56 5.56 0 -6.57 -4.83 1.44 c4_ -1.47 1.47 0 15.1 0 -0.92
d2_ 0.72 -0.72 0 -4.83 6.57 11.11 c5_ 0.92 -0.92 0 0 15.1 -1.47
d3_ 4.2 4.2 -11.22 0 0 0 c6_ 0 0 0 -0.92 -1.47 7.62
111
Crystal Name: 2-Methoxyphenylhydrazone Dehydroascorbic Acid     Chemical Formula: C13H14N2O6     H-M Space Group: P1


HD View  3D View  Crystal Details
2202930		 e1_ -0.12 0 -0.07 0.04 0.01 0.02 c1_ 32.32 13.59 14.92 -3.77 -0.55 -3.48
e2_ 0.04 0.14 0.02 -0.05 0.01 -0.03 c2_ 13.59 24.32 11.39 -6.98 -2.89 3.1
e3_ -0.02 -0.06 -0.05 0.08 -0.01 0.02 c3_ 14.92 11.39 21.09 -1.98 -0.81 1.8
d1_ -3.89 10.8 -4.18 14.41 23.76 2.5 c4_ -3.77 -6.98 -1.98 6.22 0.16 -0.67
d2_ -3.21 14.8 -2.75 4.19 33.62 -4.96 c5_ -0.55 -2.89 -0.81 0.16 1.39 -1.16
d3_ 2.71 1.57 -4.03 15.67 -1.43 4.24 c6_ -3.48 3.1 1.8 -0.67 -1.16 8.76
112
Crystal Name: Pyrimidine     Chemical Formula: C4H4N2     H-M Space Group: Pna21


HD View  3D View  Crystal Details
4516344		 e1_ 0 0 0 0 0.02 0 c1_ 21.66 13.58 5.12 0 0 0
e2_ 0 0 0 0.01 0 0 c2_ 13.58 30.93 9.07 0 0 0
e3_ 0.07 0.03 0.04 0 0 0 c3_ 5.12 9.07 24.03 0 0 0
d1_ 0 0 0 0 -66.7 0 c4_ 0 0 0 1.61 0 0
d2_ 0 0 0 6.82 0 0 c5_ 0 0 0 0 -0.3 0
d3_ 3.54 -1.08 1.16 0 0 0 c6_ 0 0 0 0 0 5.7
113
Crystal Name: Guanidinium nitrate     Chemical Formula: CH6N4O3     H-M Space Group: Pc


HD View  3D View  Crystal Details
7105956		 e1_ -0.07 -0.02 0.04 0 0 0 c1_ 34.49 21.15 21.01 0 -13.97 0
e2_ 0 0 0 0.11 0 -0.04 c2_ 21.15 21.71 14.8 0 -6.67 0
e3_ 0.07 0.08 0 0 0 0 c3_ 21.01 14.8 20.02 0 -9.22 0
d1_ -10.26 1.52 10.11 0 -2.8 0 c4_ 0 0 0 7.4 0 1.49
d2_ 0 0 0 16 0 -4.62 c5_ -13.97 -6.67 -9.22 0 13.24 0
d3_ 3.51 5.79 -7.2 0 1.75 0 c6_ 0 0 0 1.49 0 12.87
114
Crystal Name: urea     Chemical Formula: CH4N2O     H-M Space Group: P-421m


HD View  3D View  Crystal Details
1566513		 e1_ 0 0 0 0.07 0 0 c1_ 14.22 14.2 12.27 0 0 0
e2_ 0 0 0 0 0.07 0 c2_ 14.2 14.22 12.27 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 12.27 12.27 70.44 0 0 0
d1_ 0 0 0 8.82 0 0 c4_ 0 0 0 8.26 0 0
d2_ 0 0 0 0 8.82 0 c5_ 0 0 0 0 8.26 0
d3_ 0 0 0 0 0 -1.62 c6_ 0 0 0 0 0 18.52
115
Crystal Name: 4-Cyanoimidazolium-5-olate     Chemical Formula: C4H3N3O     H-M Space Group: Pna21


HD View  3D View  Crystal Details
2105613		 e1_ 0 0 0 0 0.15 0 c1_ 71.71 31.63 14.61 0 0 0
e2_ 0 0 0 0.11 0 0 c2_ 31.63 48.41 8.73 0 0 0
e3_ 0.3 0.21 0.02 0 0 0 c3_ 14.61 8.73 20.15 0 0 0
d1_ 0 0 0 0 20.71 0 c4_ 0 0 0 7.98 0 0
d2_ 0 0 0 13.61 0 0 c5_ 0 0 0 0 7.39 0
d3_ 3.69 2.38 -2.55 0 0 0 c6_ 0 0 0 0 0 16.38
116
Crystal Name: Sarcosinium tartrate     Chemical Formula: C7H13NO8     H-M Space Group: P1


HD View  3D View  Crystal Details
2011779		 e1_ -0.05 0.08 -0.01 -0.05 -0.01 0.08 c1_ 42.76 25.17 17.23 4.16 -2.4 -10.39
e2_ 0.06 -0.1 0.03 0.09 -0.12 0.05 c2_ 25.17 47.61 16.65 6.05 -4.62 -18.17
e3_ 0.15 0.05 0.01 -0.06 -0.01 -0.11 c3_ 17.23 16.65 30.12 4.16 -6.43 -4.3
d1_ -1.14 8.29 -4.47 -9.8 -16.41 12.64 c4_ 4.16 6.05 4.16 11.43 -5.2 -4.13
d2_ 5.68 -2.27 -5.28 0.72 -25.99 9.53 c5_ -2.4 -4.62 -6.43 -5.2 7.56 5.65
d3_ 4.72 -2.41 -1.57 -9.7 -4.93 -5.98 c6_ -10.39 -18.17 -4.3 -4.13 5.65 20.2
117
Crystal Name: Pyridine III     Chemical Formula: C5H5N     H-M Space Group: P41212


HD View  3D View  Crystal Details
1556894		 e1_ 0 0 0 0.02 0 0 c1_ 14.3 10.17 9.79 0 0 0
e2_ 0 0 0 0 -0.02 0 c2_ 10.17 14.3 9.79 0 0 0
e3_ 0 0 0 0 0 0 c3_ 9.79 9.79 13.22 0 0 0
d1_ 0 0 0 6.58 0 0 c4_ 0 0 0 2.92 0 0
d2_ 0 0 0 0 -6.58 0 c5_ 0 0 0 0 2.92 0
d3_ 0 0 0 0 0 0 c6_ 0 0 0 0 0 4.64
118
Crystal Name: 2-Amino-N,3-dimethylbenzamide     Chemical Formula: C9H12N2O     H-M Space Group: P21


HD View  3D View  Crystal Details
2237018		 e1_ 0 0 0 0 0 0.01 c1_ 17.34 12.6 8.7 0 -0.71 0
e2_ 0.05 -0.14 -0.02 0 0.02 0 c2_ 12.6 27.48 9.95 0 -0.99 0
e3_ 0 0 0 -0.03 0 0.04 c3_ 8.7 9.95 27.5 0 -3.76 0
d1_ 0 0 0 -0.74 0 1.3 c4_ 0 0 0 3.74 0 -0.32
d2_ 9.61 -9.35 -0.07 0 2.53 0 c5_ -0.71 -0.99 -3.76 0 5.28 0
d3_ 0 0 0 -8.65 0 5.27 c6_ 0 0 0 -0.32 0 7.86
119
Crystal Name: Ethyl 19-hydroxy-16-methyl-2-oxo-13-oxapentacyclo[14.2.2.01,14.03,12.04,9]icosa-3(12),4,6,8,10,17-hexaene-17-carboxylate     Chemical Formula: C23H22O5     H-M Space Group: P1


HD View  3D View  Crystal Details
1515178		 e1_ -0.05 0.08 0 -0.03 -0.01 0.02 c1_ 22.44 12.85 11.75 -0.57 0.68 0.64
e2_ 0 0.1 0.05 -0.04 -0.01 0.04 c2_ 12.85 30.38 13.48 -6.11 -1.05 7.88
e3_ 0.02 -0.07 -0.07 0.06 -0.01 -0.01 c3_ 11.75 13.48 14 -2.68 0.35 1.77
d1_ -4.6 6.24 -1.74 -1.77 0.58 -4.8 c4_ -0.57 -6.11 -2.68 6 -0.37 -2.59
d2_ -2.87 1.38 4.23 -2.85 -2.68 2.19 c5_ 0.68 -1.05 0.35 -0.37 2.04 0.05
d3_ 5.62 -0.81 -7.68 8.48 -2.9 4.82 c6_ 0.64 7.88 1.77 -2.59 0.05 6.64
120
Crystal Name: Theoretical Structure*     Chemical Formula: NA*     H-M Space Group: P1


HD View  3D View  Crystal Details
7201215		 e1_ 0 0 0 0 0 0 c1_ 311.4 14.87 10.94 -3.44 4.75 -5.12
e2_ 0 0 0 0 0 0 c2_ 14.87 23.06 10.35 2.03 0.84 -1.17
e3_ 0 0 0 0 0 0 c3_ 10.94 10.35 15.88 1.39 0.33 0.31
d1_ 0.02 0.08 -0.08 -0.14 0.01 1.22 c4_ -3.44 2.03 1.39 5.71 0.91 0.69
d2_ 0 0.01 0 -0.01 0.01 0.53 c5_ 4.75 0.84 0.33 0.91 2.01 1.33
d3_ 0 0.02 -0.01 0.03 -0.15 -0.21 c6_ -5.12 -1.17 0.31 0.69 1.33 2.21
121
Crystal Name: hydroxyammonium dinitro(4-nitro-1H-1,2,3-triazol-1-yl)methanide     Chemical Formula: C3H5N7O7     H-M Space Group: Pc


HD View  3D View  Crystal Details
7246999		 e1_ 0 0.16 0 0 0.05 0 c1_ 23.84 16.84 17.83 0 0.56 0
e2_ 0 0 0 0.05 0 -0.02 c2_ 16.84 67.11 18.29 0 -4.94 0
e3_ 0.08 0.22 -0.05 0 0.01 0 c3_ 17.83 18.29 21.15 0 2.2 0
d1_ 0.85 4.03 -5.03 0 6.22 0 c4_ 0 0 0 5.86 0 -2.84
d2_ 0 0 0 8.68 0 0.58 c5_ 0.56 -4.94 2.2 0 12.79 0
d3_ 13.89 5.53 -19.39 0 5.28 0 c6_ 0 0 0 -2.84 0 8.75
122
Crystal Name: Phenylmethanol     Chemical Formula: C7H8O     H-M Space Group: P21


HD View  3D View  Crystal Details
7238218		 e1_ 0 0 0 -0.02 0 -0.02 c1_ 10.49 8.52 8.83 0 1.63 0
e2_ -0.02 0.08 0.06 0 -0.03 0 c2_ 8.52 18.4 10.12 0 -3.54 0
e3_ 0 0 0 0.03 0 -0.02 c3_ 8.83 10.12 13.36 0 -0.41 0
d1_ 0 0 0 -8.04 0 -9.14 c4_ 0 0 0 6.38 0 -3.85
d2_ -18.54 8.57 10.14 0 6.84 0 c5_ 1.63 -3.54 -0.41 0 5.7 0
d3_ 0 0 0 4.83 0 0.47 c6_ 0 0 0 -3.85 0 6.04
123
Crystal Name: glycine     Chemical Formula: C2H5NO2     H-M Space Group: P21


HD View  3D View  Crystal Details
2201044		 e1_ 0 0 0 -0.11 0 0.23 c1_ 65.11 12.79 21.94 0 -9.56 0
e2_ 0.01 -0.12 0.12 0 -0.07 0 c2_ 12.79 26.08 16.47 0 -2.75 0
e3_ 0 0 0 0.02 0 -0.06 c3_ 21.94 16.47 79.38 0 -20.56 0
d1_ 0 0 0 -20.87 0 52.8 c4_ 0 0 0 8.44 0 1.23
d2_ 0.38 -6.61 2.25 0 -2.12 0 c5_ -9.56 -2.75 -20.56 0 17.18 0
d3_ 0 0 0 4.35 0 -14.44 c6_ 0 0 0 1.23 0 4.81
124
Crystal Name: 4-Hydroxy-3-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2H-chromen-2-one     Chemical Formula: C21H18O7     H-M Space Group: P1


HD View  3D View  Crystal Details
2222336		 e1_ -0.01 0.07 0.03 -0.02 0 0.02 c1_ 13.59 12.85 8.22 0.83 0.68 1.67
e2_ -0.02 0.01 -0.02 0.02 0 0 c2_ 12.85 10.72 14.51 -2.9 -1.74 1.34
e3_ 0 -0.03 0.02 -0.06 0.02 -0.02 c3_ 8.22 14.51 23.52 0.42 2.26 2.52
d1_ -2.86 -0.74 1.21 -14.34 -9.91 25.25 c4_ 0.83 -2.9 0.42 2.35 -0.46 0.25
d2_ 1.41 -4.44 1.47 0.1 -7.42 4.78 c5_ 0.68 -1.74 2.26 -0.46 2.27 0.57
d3_ -3.23 6.87 -1.44 -10.17 22.69 -24.62 c6_ 1.67 1.34 2.52 0.25 0.57 1.38
125
Crystal Name: 1-oxo-2-(propan-2-yl)-2H-indazole     Chemical Formula: C10H12N2O     H-M Space Group: P21


HD View  3D View  Crystal Details
4128674		 e1_ 0 0 0 -0.03 0 0 c1_ 14.85 9.33 11.55 0 -0.12 0
e2_ -0.05 0.02 -0.01 0 0.04 0 c2_ 9.33 12.7 12.78 0 -1.01 0
e3_ 0 0 0 -0.05 0 -0.01 c3_ 11.55 12.78 21.36 0 1.04 0
d1_ 0 0 0 -7.09 0 -2.03 c4_ 0 0 0 4.54 0 -0.21
d2_ -8.22 12.66 -4.13 0 13.07 0 c5_ -0.12 -1.01 1.04 0 4.37 0
d3_ 0 0 0 -10.29 0 -3.78 c6_ 0 0 0 -0.21 0 2.64






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