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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
176
Crystal Name: 1-Acetylpyrrolidine-2-carboxylic acid monohydrate     Chemical Formula: C7H13NO4     H-M Space Group: P21


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2019244		 e1_ 0 0 0 0.03 0 -0.04 c1_ 23.05 12.52 11.21 0 -4.81 0
e2_ 0.02 -0.04 0.04 0 0.02 0 c2_ 12.52 28.4 14.11 0 0.77 0
e3_ 0 0 0 0.02 0 0.01 c3_ 11.21 14.11 20.07 0 -0.22 0
d1_ 0 0 0 3.19 0 -5.28 c4_ 0 0 0 8.19 0 -0.69
d2_ 2.39 -4.31 3.6 0 3.99 0 c5_ -4.81 0.77 -0.22 0 9.95 0
d3_ 0 0 0 3.06 0 2.32 c6_ 0 0 0 -0.69 0 7.06
177
Crystal Name: 5-Amino-2-methylphenol     Chemical Formula: C7H9NO     H-M Space Group: Pc


HD View  3D View  Crystal Details
4111839		 e1_ 0.01 -0.02 -0.03 0 0.02 0 c1_ 17.92 9.25 11.98 0 -2.83 0
e2_ 0 0 0 0 0 0 c2_ 9.25 10.91 6.67 0 0.13 0
e3_ 0.02 -0.01 0.2 0 -0.02 0 c3_ 11.98 6.67 35.84 0 -10.39 0
d1_ 4.13 -4.88 -0.65 0 2.71 0 c4_ 0 0 0 7.47 0 1.8
d2_ 0 0 0 -0.25 0 -0.04 c5_ -2.83 0.13 -10.39 0 8.56 0
d3_ -0.08 -6.78 9.46 0 8.93 0 c6_ 0 0 0 1.8 0 10.03
178
Crystal Name: 6-Methyl-4H-pyrido[1,2-a]pyrimidin-4-one     Chemical Formula: C9H8N2O     H-M Space Group: P21


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4025991		 e1_ 0 0 0 0.01 0 -0.03 c1_ 18.25 9.14 14.95 0 -5.04 0
e2_ 0 -0.06 -0.06 0 0.01 0 c2_ 9.14 31.38 15.76 0 -5.08 0
e3_ 0 0 0 0.05 0 -0.06 c3_ 14.95 15.76 24.07 0 -6.22 0
d1_ 0 0 0 -12.83 0 -29.78 c4_ 0 0 0 6.78 0 -3.4
d2_ 4.58 -1.05 -4.63 0 0.03 0 c5_ -5.04 -5.08 -6.22 0 6.44 0
d3_ 0 0 0 -17.69 0 -49.8 c6_ 0 0 0 -3.4 0 2.34
179
Crystal Name: L-(+)-Histidine     Chemical Formula: C6H9N3O2     H-M Space Group: P21


HD View  3D View  Crystal Details
5000009		 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 -20.28 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
180
Crystal Name: a-phase of solid methanol     Chemical Formula: CD4O     H-M Space Group: P212121


HD View  3D View  Crystal Details
5910013		 e1_ 0 0 0 -0.03 0 0 c1_ 17.48 6.49 6.85 0 0 0
e2_ 0 0 0 0 -0.02 0 c2_ 6.49 24.14 10.52 0 0 0
e3_ 0 0 0 0 0 -0.02 c3_ 6.85 10.52 14.57 0 0 0
d1_ 0 0 0 -3.96 0 0 c4_ 0 0 0 8.64 0 0
d2_ 0 0 0 0 -3.63 0 c5_ 0 0 0 0 6.87 0
d3_ 0 0 0 0 0 -2.11 c6_ 0 0 0 0 0 7.26
181
Crystal Name: 4,4'-dicyanobiphenyl     Chemical Formula: C14H8N2     H-M Space Group: P21


HD View  3D View  Crystal Details
2202873		 e1_ 0 0 0 0.02 0 0.03 c1_ 24 7.39 8.26 0 0.33 0
e2_ -0.01 -0.05 0 0 -0.01 0 c2_ 7.39 34.48 15.65 0 3.21 0
e3_ 0 0 0 -0.01 0 -0.02 c3_ 8.26 15.65 19.21 0 -0.06 0
d1_ 0 0 0 67.38 0 -80.72 c4_ 0 0 0 1.24 0 0.8
d2_ -0.29 -2.72 2.22 0 4.79 0 c5_ 0.33 3.21 -0.06 0 0.13 0
d3_ 0 0 0 -55.99 0 71.89 c6_ 0 0 0 0.8 0 0.31
182
Crystal Name: 4-Methylbenzylammonium 4-Methylbenzylcarbamate     Chemical Formula: C17H22N2O2     H-M Space Group: P1


HD View  3D View  Crystal Details
2004810		 e1_ -0.08 0 0.02 0 0.01 -0.03 c1_ 30.44 14.34 11.99 -0.9 -0.89 -1.31
e2_ -0.05 -0.03 0 0.02 0 -0.03 c2_ 14.34 23.58 11.58 -1.68 1.14 -0.54
e3_ 0 -0.01 0 0 0 0.01 c3_ 11.99 11.58 19.14 -0.42 0.83 1.12
d1_ -4.9 0.86 3.93 -0.68 -1.31 -4.83 c4_ -0.9 -1.68 -0.42 3.34 2.85 -0.16
d2_ -2.91 0.17 2.42 9.86 -6.12 -6.86 c5_ -0.89 1.14 0.83 2.85 8.09 -3.03
d3_ 0.38 -0.95 0.35 0.04 0.49 1.61 c6_ -1.31 -0.54 1.12 -0.16 -3.03 8.33
183
Crystal Name: (rac)-2-hydroxy-3-phenylpropionic acid     Chemical Formula: C9H10O3     H-M Space Group: P21


HD View  3D View  Crystal Details
7246743		 e1_ 0 0 0 -0.02 0 0.02 c1_ 13.85 7.09 6.5 0 3.45 0
e2_ 0.02 0.14 -0.03 0 0 0 c2_ 7.09 43.68 7.51 0 -1.7 0
e3_ 0 0 0 -0.03 0 0.01 c3_ 6.5 7.51 16.35 0 -2.16 0
d1_ 0 0 0 -3.21 0 9.19 c4_ 0 0 0 2.9 0 -0.63
d2_ 3.3 3.53 -5.44 0 -4.15 0 c5_ 3.45 -1.7 -2.16 0 5.01 0
d3_ 0 0 0 -9.21 0 0.53 c6_ 0 0 0 -0.63 0 1.9
184
Crystal Name: Pyridine-N-oxide     Chemical Formula: C5H5NO     H-M Space Group: P41212


HD View  3D View  Crystal Details
2105868		 e1_ 0 0 0 0 0 0 c1_ 20.42 13.48 15.55 0 0 0
e2_ 0 0 0 0 0 0 c2_ 13.48 20.42 15.55 0 0 0
e3_ 0 0 0 0 0 0 c3_ 15.55 15.55 18.01 0 0 0
d1_ 0 0 0 -0.6 0 0 c4_ 0 0 0 7.54 0 0
d2_ 0 0 0 0 0.6 0 c5_ 0 0 0 0 7.54 0
d3_ 0 0 0 0 0 0 c6_ 0 0 0 0 0 5.57
185
Crystal Name: Urea     Chemical Formula: CO(NH2)2     H-M Space Group: P-421m


HD View  3D View  Crystal Details
1008785		 e1_ 0 0 0 0.09 0 0 c1_ 14.3 14.62 12.23 0 0 0
e2_ 0 0 0 0 0.09 0 c2_ 14.62 14.3 12.23 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 12.23 12.23 77.45 0 0 0
d1_ 0 0 0 10.86 0 0 c4_ 0 0 0 8.11 0 0
d2_ 0 0 0 0 10.86 0 c5_ 0 0 0 0 8.11 0
d3_ 0 0 0 0 0 -1.4 c6_ 0 0 0 0 0 19.01
186
Crystal Name: 2,4,6-tricyano-1,3,5-triazine     Chemical Formula: C6N6     H-M Space Group: P212121


HD View  3D View  Crystal Details
7232403		 e1_ 0 0 0 0.03 0 0 c1_ 14.31 10.71 11.56 0 0 0
e2_ 0 0 0 0 -0.01 0 c2_ 10.71 14.14 9.99 0 0 0
e3_ 0 0 0 0 0 0.03 c3_ 11.56 9.99 14.75 0 0 0
d1_ 0 0 0 24.08 0 0 c4_ 0 0 0 1.09 0 0
d2_ 0 0 0 0 -1.53 0 c5_ 0 0 0 0 6.62 0
d3_ 0 0 0 0 0 5.15 c6_ 0 0 0 0 0 5.93
187
Crystal Name: Lonsdaleite     Chemical Formula: C     H-M Space Group: P63mc


HD View  3D View  Crystal Details
1200019		 e1_ 0 0 0 0 0 0 c1_ 1265.9 125.19 -11.14 0 0 -0.15
e2_ 0 0 0 0 0 0 c2_ 125.19 1265.79 -11.12 0 0 0.05
e3_ 0 0 0 0 0 0 c3_ -11.14 -11.12 1354.98 0 0 0.02
d1_ 0 0 0 0 0 0 c4_ 0 0 0 402.09 -5.48 0
d2_ 0 0 0 0 0 0 c5_ 0 0 0 -5.48 408.42 0
d3_ 0 0 0 0 0 0 c6_ -0.15 0.05 0.02 0 0 570.44
188
Crystal Name: Boc-betaPro-OH     Chemical Formula: C11H19NO4     H-M Space Group: P1


HD View  3D View  Crystal Details
7150420		 e1_ -0.08 -0.06 -0.01 0.03 0.01 -0.06 c1_ 20.49 14.71 6.04 1.35 -0.89 9.1
e2_ -0.08 0.02 -0.06 -0.06 -0.01 -0.07 c2_ 14.71 16.23 8.29 2.12 1 9.59
e3_ -0.01 0.09 -0.04 -0.05 -0.03 0.02 c3_ 6.04 8.29 15.93 0.02 -2.36 2.4
d1_ -1.18 -4.18 2.2 9.19 1.15 -1.77 c4_ 1.35 2.12 0.02 4.78 1.42 0.88
d2_ -26.34 59.1 -25.13 -14.59 -35.39 -29.1 c5_ -0.89 1 -2.36 1.42 4.54 -1.13
d3_ -29.54 66.29 -28.39 -14.16 -43.9 -25.47 c6_ 9.1 9.59 2.4 0.88 -1.13 12.38
189
Crystal Name: But-2-ynoic acid     Chemical Formula: C4H4O2     H-M Space Group: P21


HD View  3D View  Crystal Details
7054719		 e1_ 0 0 0 -0.08 0 0.07 c1_ 18.24 5.37 6.17 0 -1.23 0
e2_ -0.03 0 0 0 -0.02 0 c2_ 5.37 24.28 12.06 0 -3.89 0
e3_ 0 0 0 0.05 0 -0.06 c3_ 6.17 12.06 16.93 0 -1.24 0
d1_ 0 0 0 10.18 0 29.37 c4_ 0 0 0 12.71 0 -7.01
d2_ -1.79 -0.97 1.03 0 -4.95 0 c5_ -1.23 -3.89 -1.24 0 5.07 0
d3_ 0 0 0 -15.45 0 -35.72 c6_ 0 0 0 -7.01 0 4.77
190
Crystal Name: 5-Nitrofuran-2-aldoxime     Chemical Formula: C5H4N2O4     H-M Space Group: P21


HD View  3D View  Crystal Details
2003630		 e1_ 0 0 0 -0.03 0 -0.07 c1_ 20.7 15.52 13.32 0 2.18 0
e2_ -0.26 -0.12 -0.07 0 0.02 0 c2_ 15.52 18.19 11 0 -1.36 0
e3_ 0 0 0 -0.05 0 0.03 c3_ 13.32 11 14.04 0 0.9 0
d1_ 0 0 0 -1.57 0 -15.41 c4_ 0 0 0 9.62 0 0.85
d2_ -41.56 21.28 16.01 0 26.49 0 c5_ 2.18 -1.36 0.9 0 4.75 0
d3_ 0 0 0 -6.42 0 8.4 c6_ 0 0 0 0.85 0 4.68
191
Crystal Name: N-(3-Nitrophenyl)succinimide     Chemical Formula: C10H8N2O4     H-M Space Group: P21


HD View  3D View  Crystal Details
2014887		 e1_ 0 0 0 0.01 0 -0.01 c1_ 16.99 11.04 9.74 0 -1.37 0
e2_ -0.01 0.04 0.05 0 0.02 0 c2_ 11.04 12.18 8.53 0 -0.12 0
e3_ 0 0 0 0 0 -0.02 c3_ 9.74 8.53 24.9 0 -4.18 0
d1_ 0 0 0 2.95 0 -3.31 c4_ 0 0 0 2.65 0 0.55
d2_ -6.41 7.38 2.6 0 3.05 0 c5_ -1.37 -0.12 -4.18 0 6.68 0
d3_ 0 0 0 1.75 0 -4.81 c6_ 0 0 0 0.55 0 3.61
192
Crystal Name: Pyrimidine     Chemical Formula: C4H4N2     H-M Space Group: Pna21


HD View  3D View  Crystal Details
4516355		 e1_ 0 0 0 0 0.02 0 c1_ 20.35 12.58 4.83 0 0 0
e2_ 0 0 0 0 0 0 c2_ 12.58 28.78 8.48 0 0 0
e3_ 0.08 0.03 0.04 0 0 0 c3_ 4.83 8.48 22.82 0 0 0
d1_ 0 0 0 0 -48.58 0 c4_ 0 0 0 1.34 0 0
d2_ 0 0 0 0.31 0 0 c5_ 0 0 0 0 -0.47 0
d3_ 4.33 -1.31 1.22 0 0 0 c6_ 0 0 0 0 0 5.3
193
Crystal Name: (S)-2-phenylpropionic acid     Chemical Formula: C9H10O2     H-M Space Group: P21


HD View  3D View  Crystal Details
2104248		 e1_ 0 0 0 -0.02 0 -0.01 c1_ 14.03 9.82 8.97 0 0.48 0
e2_ -0.03 -0.03 -0.03 0 -0.01 0 c2_ 9.82 23.85 9.52 0 2.71 0
e3_ 0 0 0 0.01 0 -0.01 c3_ 8.97 9.52 17.34 0 -1.97 0
d1_ 0 0 0 -4.01 0 -0.18 c4_ 0 0 0 5.82 0 2.09
d2_ -0.48 0.25 -2.25 0 -3.08 0 c5_ 0.48 2.71 -1.97 0 5.97 0
d3_ 0 0 0 2.86 0 -2.88 c6_ 0 0 0 2.09 0 6.97
194
Crystal Name: Urea     Chemical Formula: CO(NH2)2     H-M Space Group: P-421m


HD View  3D View  Crystal Details
9017317		 e1_ 0 0 0 0.06 0 0 c1_ 14.34 13.53 12.4 0 0 0
e2_ 0 0 0 0 0.06 0 c2_ 13.53 14.34 12.4 0 0 0
e3_ 0 0 0 0 0 -0.04 c3_ 12.4 12.4 66.97 0 0 0
d1_ 0 0 0 7.73 0 0 c4_ 0 0 0 8.4 0 0
d2_ 0 0 0 0 7.73 0 c5_ 0 0 0 0 8.4 0
d3_ 0 0 0 0 0 -1.93 c6_ 0 0 0 0 0 18.14
195
Crystal Name: (S,E)-methyl 5-(5-((E)-(2,2-dimethylhydrazono)methyl)-1-methyl-1H-pyrrol-2-yl)-5-phenylpent-2-enoate     Chemical Formula: C20H25N3O2     H-M Space Group: P1


HD View  3D View  Crystal Details
7128590		 e1_ 0.02 0.01 0.01 -0.02 0 0.02 c1_ 14.08 10.76 13.98 1.66 -1.05 1.03
e2_ -0.01 -0.06 -0.03 0.01 -0.02 -0.02 c2_ 10.76 15.65 8.31 0.25 -0.3 0.97
e3_ -0.01 0 -0.03 -0.02 0.01 0 c3_ 13.98 8.31 16.4 2.78 3.32 3.91
d1_ -16.14 3.98 14.68 -1.19 -7.37 -2.18 c4_ 1.66 0.25 2.78 3.66 3.35 1.97
d2_ 3.1 -5.11 -1.47 13 -6.2 -6.28 c5_ -1.05 -0.3 3.32 3.35 7.31 2.11
d3_ -16.81 5.17 12.11 0.62 -5.16 -6.3 c6_ 1.03 0.97 3.91 1.97 2.11 4.26
196
Crystal Name: 3-Phenyl-1H-pyrrolo[2,1-c][1,4]oxazin-1-one     Chemical Formula: C13H9NO2     H-M Space Group: P21


HD View  3D View  Crystal Details
2226275		 e1_ 0 0 0 0 0 0.09 c1_ 24.74 11.6 12.59 0 -1.8 0
e2_ 0.13 0.03 -0.1 0 -0.01 0 c2_ 11.6 21.2 8.96 0 -0.86 0
e3_ 0 0 0 0.02 0 0.04 c3_ 12.59 8.96 30.81 0 -1.21 0
d1_ 0 0 0 0.72 0 15.45 c4_ 0 0 0 0.68 0 -0.24
d2_ 8.82 -0.27 -6.91 0 0.34 0 c5_ -1.8 -0.86 -1.21 0 3.24 0
d3_ 0 0 0 27.34 0 7.25 c6_ 0 0 0 -0.24 0 6.08
197
Crystal Name: Glycine     Chemical Formula: C2H5NO2     H-M Space Group: P21


HD View  3D View  Crystal Details
5000008		 e1_ 0 0 0 -0.11 0 0.21 c1_ 64.96 11.67 21.32 0 -9.5 0
e2_ 0.01 -0.11 0.09 0 -0.05 0 c2_ 11.67 23.87 12.82 0 -1.88 0
e3_ 0 0 0 0.02 0 -0.07 c3_ 21.32 12.82 80.5 0 -21.16 0
d1_ 0 0 0 -17.87 0 44.78 c4_ 0 0 0 9.01 0 1.24
d2_ 0.45 -5.67 1.57 0 -1.06 0 c5_ -9.5 -1.88 -21.16 0 17.87 0
d3_ 0 0 0 4.05 0 -13.93 c6_ 0 0 0 1.24 0 5.24
198
Crystal Name: 6-Hydroxyhexahydrofuro[3,2-b]furan-3-carboxylic acid     Chemical Formula: C7H10O5     H-M Space Group: P1


HD View  3D View  Crystal Details
7218172		 e1_ 0.03 0.07 0.1 0.07 0.03 -0.01 c1_ 20.17 11.74 11.01 -0.09 -0.81 1.17
e2_ -0.08 -0.09 -0.13 -0.07 -0.04 0 c2_ 11.74 42.21 10.82 2.29 1.02 -3.97
e3_ 0.01 0.06 -0.08 0.02 -0.03 -0.01 c3_ 11.01 10.82 42.44 11.54 7.59 2.84
d1_ 1.72 0.71 -1.08 10.88 0.2 -2.87 c4_ -0.09 2.29 11.54 7.37 3.25 0.84
d2_ -4.28 -0.43 1.02 -10.47 -1.54 2.43 c5_ -0.81 1.02 7.59 3.25 6.76 -0.56
d3_ 2.49 1.44 -5.72 13.81 -5.03 -0.67 c6_ 1.17 -3.97 2.84 0.84 -0.56 5.48
199
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
200
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






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