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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
401
Crystal Name: RR-tartaric acid     Chemical Formula: C4H6O6     H-M Space Group: P21


HD View  3D View  Crystal Details
7241734
e1_ 0 0 0 -0.19 0 0.1 c1_ 47.76 12.57 26.69 0 -9.29 0
e2_ 0.12 0.08 0.18 0 -0.08 0 c2_ 12.57 21.79 11.03 0 -3.83 0
e3_ 0 0 0 0.15 0 -0.1 c3_ 26.69 11.03 100.01 0 -26.34 0
d1_ 0 0 0 -13.86 0 8.02 c4_ 0 0 0 12.66 0 -1.92
d2_ 1.2 2.3 0.68 0 -1.96 0 c5_ -9.29 -3.83 -26.34 0 19.37 0
d3_ 0 0 0 10.58 0 -8.7 c6_ 0 0 0 -1.92 0 9.49
402
Crystal Name: benzene-dicarbonitrile     Chemical Formula: C9H3N3     H-M Space Group: P21


HD View  3D View  Crystal Details
1557858
e1_ 0 0 0 -0.04 0 0.05 c1_ 19.9 9.12 9.23 0 1.74 0
e2_ 0.01 0.14 -0.11 0 -0.03 0 c2_ 9.12 25.87 8.55 0 0.87 0
e3_ 0 0 0 -0.14 0 -0.03 c3_ 9.23 8.55 24.86 0 6 0
d1_ 0 0 0 -9.53 0 19.83 c4_ 0 0 0 8.09 0 1.69
d2_ 0.19 8.06 -8.48 0 4.27 0 c5_ 1.74 0.87 6 0 3.63 0
d3_ 0 0 0 -16.58 0 -1.58 c6_ 0 0 0 1.69 0 3.3
403
Crystal Name: N-(benzyloxy)-2-oxo-2,3-dihydro-1H-benzimidazole-1-carboxamide     Chemical Formula: C15H13N3O3     H-M Space Group: P1


HD View  3D View  Crystal Details
7127576
e1_ 0.1 0.09 -0.02 -0.01 -0.01 0.11 c1_ 17.42 18.78 12.3 -0.21 -0.5 7.01
e2_ 0.06 0.08 0 -0.01 -0.01 0.09 c2_ 18.78 23.69 13.47 2.93 0.31 9.14
e3_ -0.01 0 0.04 0 -0.01 0 c3_ 12.3 13.47 19.07 3.5 -2.57 0.89
d1_ 53.7 -25.78 -25.6 33.74 -17.17 -5.89 c4_ -0.21 2.93 3.5 5.73 1 1.42
d2_ -12.09 7.03 4.9 -11.53 2.1 11.63 c5_ -0.5 0.31 -2.57 1 4.58 -0.05
d3_ -65.25 32.83 30.59 -45.92 15.82 18.52 c6_ 7.01 9.14 0.89 1.42 -0.05 10.36
404
Crystal Name: Pyridine-N-oxide     Chemical Formula: C5H5NO     H-M Space Group: P41212


HD View  3D View  Crystal Details
2105866
e1_ 0 0 0 0.01 0 0 c1_ 18.14 11.25 13.38 0 0 0
e2_ 0 0 0 0 -0.01 0 c2_ 11.25 18.14 13.38 0 0 0
e3_ 0 0 0 0 0 0 c3_ 13.38 13.38 15.25 0 0 0
d1_ 0 0 0 1.9 0 0 c4_ 0 0 0 5.48 0 0
d2_ 0 0 0 0 -1.9 0 c5_ 0 0 0 0 5.48 0
d3_ 0 0 0 0 0 0 c6_ 0 0 0 0 0 3.78
405
Crystal Name: Trans-4-(Styryl)pyridine     Chemical Formula: C13H11N     H-M Space Group: Pc


HD View  3D View  Crystal Details
4109988
e1_ -0.2 0 -0.04 0 0.08 0 c1_ 36.11 10.82 15.59 0 -10.31 0
e2_ 0 0 0 0 0 -0.01 c2_ 10.82 12.85 11.63 0 1.15 0
e3_ 0.12 -0.01 0 0 -0.05 0 c3_ 15.59 11.63 14.25 0 -1.35 0
d1_ -7.67 5.58 1.17 0 -0.23 0 c4_ 0 0 0 5.99 0 1.58
d2_ 0 0 0 1.5 0 -6.19 c5_ -10.31 1.15 -1.35 0 6.45 0
d3_ 6.95 -0.22 -7.23 0 1.48 0 c6_ 0 0 0 1.58 0 2.04
406
Crystal Name: 8-methylenehexahydro-6H-cyclopenta[c]furo[2,3-d]pyran-2(3H)-one     Chemical Formula: C11H14O3     H-M Space Group: P1


HD View  3D View  Crystal Details
4036254
e1_ 0.13 -0.03 -0.03 -0.02 -0.04 -0.02 c1_ 21.99 11.66 13.51 1.86 0.42 0.84
e2_ 0 -0.02 0.08 -0.06 -0.03 0.03 c2_ 11.66 18.98 6.89 1.49 -1.73 1.15
e3_ 0.05 0 -0.14 0.02 0.02 -0.03 c3_ 13.51 6.89 23.66 -4.14 -1.07 -0.88
d1_ 20.08 -8.39 -13.4 -15.7 -9.37 -2.56 c4_ 1.86 1.49 -4.14 5.22 1.53 1.21
d2_ 0.23 -1.87 2.15 -10.61 -1.62 6.81 c5_ 0.42 -1.73 -1.07 1.53 5.92 -0.12
d3_ 13.95 -1.42 -15.64 -12.48 1.44 -5.81 c6_ 0.84 1.15 -0.88 1.21 -0.12 6.4
407
Crystal Name: L-Aspartic acid     Chemical Formula: C4H7NO4     H-M Space Group: P21


HD View  3D View  Crystal Details
2015971
e1_ 0 0 0 0.13 0 -0.13 c1_ 46.92 19.17 19.64 0 -8.91 0
e2_ 0.05 -0.01 -0.07 0 0.04 0 c2_ 19.17 31.88 14.14 0 -4.88 0
e3_ 0 0 0 -0.03 0 0.02 c3_ 19.64 14.14 103.33 0 -29.23 0
d1_ 0 0 0 8.52 0 -13.2 c4_ 0 0 0 16 0 0.32
d2_ 2.19 -1.05 -0.27 0 2.56 0 c5_ -8.91 -4.88 -29.23 0 17.77 0
d3_ 0 0 0 -2.01 0 1.98 c6_ 0 0 0 0.32 0 10.29
408
Crystal Name: (E)-1-Naphthaldehyde oxime     Chemical Formula: C11H9NO     H-M Space Group: P21


HD View  3D View  Crystal Details
2242380
e1_ 0 0 0 0.01 0 0 c1_ 20.27 13.24 14.47 0 -2.67 0
e2_ 0 0.03 0.01 0 0.01 0 c2_ 13.24 17.32 14.53 0 2.19 0
e3_ 0 0 0 -0.03 0 0 c3_ 14.47 14.53 14.44 0 -0.06 0
d1_ 0 0 0 2.52 0 -0.36 c4_ 0 0 0 4.42 0 2.31
d2_ 0.47 8.32 -8.33 0 -1.72 0 c5_ -2.67 2.19 -0.06 0 5.57 0
d3_ 0 0 0 -8.62 0 3.16 c6_ 0 0 0 2.31 0 4.85
409
Crystal Name: 2-amino-3-(4-hydroxyphenyl)propanoic acid     Chemical Formula: C9H11NO3     H-M Space Group: P21


HD View  3D View  Crystal Details
1566834
e1_ 0 0 0 0.02 0 0.03 c1_ 20.61 13.68 19.01 0 1.21 0
e2_ 0.03 0.38 0.01 0 0.01 0 c2_ 13.68 50.32 13.63 0 2.17 0
e3_ 0 0 0 0.03 0 0.03 c3_ 19.01 13.63 32.06 0 6.52 0
d1_ 0 0 0 3.69 0 8.58 c4_ 0 0 0 2.98 0 0.88
d2_ -2.39 8.67 -1.97 0 0.43 0 c5_ 1.21 2.17 6.52 0 6.22 0
d3_ 0 0 0 7.31 0 9.18 c6_ 0 0 0 0.88 0 2.59
410
Crystal Name: 4-aminopyridinium hydrogen maleate     Chemical Formula: C9H10N2O4     H-M Space Group: P21


HD View  3D View  Crystal Details
4514132
e1_ 0 0 0 0.02 0 0.08 c1_ 17.5 18.13 13.52 0 0.85 0
e2_ 0.04 0.07 -0.07 0 0.03 0 c2_ 18.13 31.1 18.02 0 1.06 0
e3_ 0 0 0 -0.01 0 -0.01 c3_ 13.52 18.02 35.67 0 -0.27 0
d1_ 0 0 0 4.12 0 5.22 c4_ 0 0 0 4.4 0 0.13
d2_ 0.85 3.77 -4.2 0 12.64 0 c5_ 0.85 1.06 -0.27 0 2.28 0
d3_ 0 0 0 -1.13 0 -0.76 c6_ 0 0 0 0.13 0 15.62
411
Crystal Name: pyrone     Chemical Formula: C5H4O2     H-M Space Group: Pna21


HD View  3D View  Crystal Details
2010290
e1_ 0 0 0 0 0.04 0 c1_ 24.63 12.34 17.39 0 0 0
e2_ 0 0 0 0.11 0 0 c2_ 12.34 14.35 9.39 0 0 0
e3_ 0.08 0.01 0.16 0 0 0 c3_ 17.39 9.39 18.32 0 0 0
d1_ 0 0 0 0 5.78 0 c4_ 0 0 0 4.13 0 0
d2_ 0 0 0 25.5 0 0 c5_ 0 0 0 0 7.47 0
d3_ -6.59 -4.68 17.12 0 0 0 c6_ 0 0 0 0 0 2.4
412
Crystal Name: Substituted 1,3-dienes     Chemical Formula: C19H20O4     H-M Space Group: P1


HD View  3D View  Crystal Details
1503104
e1_ 0.11 -0.01 0.01 0 0.01 0.01 c1_ 17.48 9 8.41 1.01 0.58 1.2
e2_ 0 0.01 0 -0.02 -0.01 0.07 c2_ 9 20.11 12.68 -2.33 1.2 1.15
e3_ 0.02 0 -0.02 0.01 0.07 -0.02 c3_ 8.41 12.68 19.17 -2.94 1.14 -0.65
d1_ 9.37 -3.17 -2.45 -2.35 6.7 -8.62 c4_ 1.01 -2.33 -2.94 9.37 -2.22 -1.16
d2_ 43.99 45.87 -91.14 2.82 393.63 -538.66 c5_ 0.58 1.2 1.14 -2.22 3.79 2.73
d3_ -42.91 -44.72 88.19 -1.23 -380.06 542.38 c6_ 1.2 1.15 -0.65 -1.16 2.73 2.17
413
Crystal Name: graphene monoxide     Chemical Formula: C4O4     H-M Space Group: C222


HD View  3D View  Crystal Details
1568395
e1_ 0 0 0 0 0 0 c1_ 71.6 29.14 -0.34 0 0 0
e2_ 0 0 0 0 0 0 c2_ 29.14 48.56 -0.32 0 0 0
e3_ 0 0 0 0 0 -0.01 c3_ -0.34 -0.32 -0.43 0 0 0
d1_ 0 0 0 -0.19 0 0 c4_ 0 0 0 -0.32 0 0
d2_ 0 0 0 0 29.75 0 c5_ 0 0 0 0 -0.08 0
d3_ 0 0 0 0 0 -0.31 c6_ 0 0 0 0 0 33.35
414
Crystal Name: Oxammite     Chemical Formula: C2H10N2O5     H-M Space Group: P21212


HD View  3D View  Crystal Details
9011128
e1_ 0 0 0 -0.05 0 0 c1_ 62.53 26.36 21.56 0 0 0
e2_ 0 0 0 0 0.01 0 c2_ 26.36 62.91 25.85 0 0 0
e3_ 0 0 0 0 0 -0.06 c3_ 21.56 25.85 37.25 0 0 0
d1_ 0 0 0 -3.84 0 0 c4_ 0 0 0 12.45 0 0
d2_ 0 0 0 0 0.54 0 c5_ 0 0 0 0 11.51 0
d3_ 0 0 0 0 0 -3.73 c6_ 0 0 0 0 0 16.23
415
Crystal Name: 1-amino-5-methyltetrazole     Chemical Formula: C2H5N5     H-M Space Group: P212121


HD View  3D View  Crystal Details
7058949
e1_ 0 0 0 -0.03 0 0 c1_ 11.04 8.34 6.76 0 0 0
e2_ 0 0 0 0 -0.09 0 c2_ 8.34 8.39 5.14 0 0 0
e3_ 0 0 0 0 0 -0.04 c3_ 6.76 5.14 28.33 0 0 0
d1_ 0 0 0 -6.68 0 0 c4_ 0 0 0 4.41 0 0
d2_ 0 0 0 0 -81.05 0 c5_ 0 0 0 0 1.13 0
d3_ 0 0 0 0 0 -7.05 c6_ 0 0 0 0 0 6.27
416
Crystal Name: C6 H14 N2     Chemical Formula: (+-)-trans-1,2-Diaminocyclohexane     H-M Space Group: P21212


HD View  3D View  Crystal Details
7206641
e1_ 0 0 0 -0.02 0 0 c1_ 17.5 7.59 9.51 0 0 0
e2_ 0 0 0 0 0.02 0 c2_ 7.59 24.09 2.69 0 0 0
e3_ 0 0 0 0 0 -0.04 c3_ 9.51 2.69 22.29 0 0 0
d1_ 0 0 0 -4.04 0 0 c4_ 0 0 0 3.83 0 0
d2_ 0 0 0 0 3.52 0 c5_ 0 0 0 0 5.77 0
d3_ 0 0 0 0 0 -3.53 c6_ 0 0 0 0 0 10.44
417
Crystal Name: 2-Methylbenzylammonium Formate     Chemical Formula: C9H13NO2     H-M Space Group: P21


HD View  3D View  Crystal Details
7230287
e1_ 0 0 0 0 0 -0.05 c1_ 37.47 10.31 8.63 0 0.64 0
e2_ -0.01 -0.07 0 0 0 0 c2_ 10.31 25.23 9.71 0 1.34 0
e3_ 0 0 0 -0.02 0 -0.03 c3_ 8.63 9.71 17.68 0 1.24 0
d1_ 0 0 0 -0.19 0 -24.67 c4_ 0 0 0 3.2 0 0.01
d2_ 0.45 -3.81 1.85 0 -0.78 0 c5_ 0.64 1.34 1.24 0 1.63 0
d3_ 0 0 0 -4.69 0 -12.98 c6_ 0 0 0 0.01 0 2.12
418
Crystal Name: 4-Cyano-1-methylpyridinium nitrate     Chemical Formula: C7H7N3O3     H-M Space Group: Pmn21


HD View  3D View  Crystal Details
2237865
e1_ 0 0 0 0 0.06 0 c1_ 33.37 9.96 14.7 0 0 0
e2_ 0 0 0 -0.06 0 0 c2_ 9.96 12.92 9.46 0 0 0
e3_ 0.06 0 -0.06 0 0 0 c3_ 14.7 9.46 23.9 0 0 0
d1_ 0 0 0 0 11.67 0 c4_ 0 0 0 5.19 0 0
d2_ 0 0 0 -10.73 0 0 c5_ 0 0 0 0 5.04 0
d3_ 3.62 0.9 -4.96 0 0 0 c6_ 0 0 0 0 0 1.41
419
Crystal Name: S-(+)-2-methylpiperazine     Chemical Formula: C5H12N2     H-M Space Group: P21


HD View  3D View  Crystal Details
2105466
e1_ 0 0 0 -0.01 0 0.01 c1_ 23.84 3.42 1.66 0 -0.16 0
e2_ 0 0.01 0.01 0 0 0 c2_ 3.42 16.52 1.45 0 -0.77 0
e3_ 0 0 0 0 0 0.01 c3_ 1.66 1.45 16.57 0 -0.03 0
d1_ 0 0 0 -10.58 0 1.03 c4_ 0 0 0 0.55 0 0.15
d2_ 0.06 0.5 0.5 0 0.18 0 c5_ -0.16 -0.77 -0.03 0 3.32 0
d3_ 0 0 0 7.55 0 0.48 c6_ 0 0 0 0.15 0 8.39
420
Crystal Name: 3'-O-acetyl-2'-deoxy-5-methoxymethyluridine     Chemical Formula: C13H18N2O7     H-M Space Group: P1


HD View  3D View  Crystal Details
2101110
e1_ -0.04 0 -0.05 0.01 0.01 -0.03 c1_ 23.3 8.72 14.96 -0.75 -7.21 0.04
e2_ -0.02 -0.01 0.04 0.01 -0.02 0.01 c2_ 8.72 31.38 11.24 0.45 -2.85 2.66
e3_ 0.03 -0.05 0.02 -0.05 -0.07 -0.01 c3_ 14.96 11.24 18.2 3.17 -3.75 -3.32
d1_ 4.49 4.98 -12.54 -1.29 0.74 -17.65 c4_ -0.75 0.45 3.17 6.44 -0.66 -3.47
d2_ -10.03 -4.27 14.89 -0.35 -4.41 13.57 c5_ -7.21 -2.85 -3.75 -0.66 10.61 -0.05
d3_ -5.74 -2.45 6.93 -16.83 -9.63 -6.91 c6_ 0.04 2.66 -3.32 -3.47 -0.05 5.06
421
Crystal Name: 4-methoxy-1-naphthol     Chemical Formula: C11H10O2     H-M Space Group: P21


HD View  3D View  Crystal Details
2017439
e1_ 0 0 0 -0.01 0 0.03 c1_ 28.07 12.38 13.85 0 -4.85 0
e2_ 0.02 0.06 0.04 0 -0.03 0 c2_ 12.38 15.98 12.23 0 3.15 0
e3_ 0 0 0 0 0 0 c3_ 13.85 12.23 16.54 0 -3.98 0
d1_ 0 0 0 -3.69 0 5.11 c4_ 0 0 0 5.26 0 1.12
d2_ -13.33 59 -43.86 0 -56.37 0 c5_ -4.85 3.15 -3.98 0 8.05 0
d3_ 0 0 0 0.21 0 -0.38 c6_ 0 0 0 1.12 0 7.04
422
Crystal Name: (R)-2-phenylpropionic acid     Chemical Formula: C9H10O2     H-M Space Group: P21


HD View  3D View  Crystal Details
2104247
e1_ 0 0 0 0.02 0 0.01 c1_ 14.09 10.06 9.48 0 0.53 0
e2_ 0.03 0.02 0.03 0 0.01 0 c2_ 10.06 23.39 9.66 0 2.76 0
e3_ 0 0 0 -0.01 0 0.01 c3_ 9.48 9.66 15.73 0 -1.57 0
d1_ 0 0 0 3.57 0 0.42 c4_ 0 0 0 5.67 0 2.06
d2_ 1.09 -0.78 2.05 0 2.84 0 c5_ 0.53 2.76 -1.57 0 5.37 0
d3_ 0 0 0 -3.1 0 3.12 c6_ 0 0 0 2.06 0 6.23
423
Crystal Name: (2-Furyl)oxoacetamide     Chemical Formula: C6H5NO3     H-M Space Group: P21


HD View  3D View  Crystal Details
7201799
e1_ 0 0 0 0.04 0 -0.01 c1_ 23.91 8.25 12.52 0 -4.45 0
e2_ 0.07 0.03 0.06 0 -0.02 0 c2_ 8.25 25.17 22.53 0 -2.46 0
e3_ 0 0 0 0.09 0 -0.03 c3_ 12.52 22.53 33.21 0 -8.37 0
d1_ 0 0 0 2.56 0 -1.47 c4_ 0 0 0 14.86 0 -1.86
d2_ 2.38 -2.08 2.78 0 1.92 0 c5_ -4.45 -2.46 -8.37 0 6.45 0
d3_ 0 0 0 5.26 0 -3.8 c6_ 0 0 0 -1.86 0 4.37
424
Crystal Name: 3-Methyl-1H-isochromen-1-one     Chemical Formula: C10H8O2     H-M Space Group: P21


HD View  3D View  Crystal Details
4027223
e1_ 0 0 0 0 0 0.01 c1_ 13.23 8.31 7.57 0 -1.44 0
e2_ -0.08 0.19 -0.13 0 0.01 0 c2_ 8.31 31.79 12.49 0 -3.44 0
e3_ 0 0 0 -0.01 0 0.01 c3_ 7.57 12.49 10.57 0 -1.03 0
d1_ 0 0 0 1.15 0 4.79 c4_ 0 0 0 6.39 0 -2.45
d2_ 3.51 21.43 -38.83 0 9.84 0 c5_ -1.44 -3.44 -1.03 0 4.49 0
d3_ 0 0 0 -2.21 0 0.11 c6_ 0 0 0 -2.45 0 3.37
425
Crystal Name: 3-nitro-1-(propan-2-yl)-1H-pyrazole     Chemical Formula: C6H9N3O2     H-M Space Group: Cm


HD View  3D View  Crystal Details
4032789
e1_ -0.34 0.03 -0.01 0 -0.03 0 c1_ 44.15 5.82 9.56 0 2.74 0
e2_ 0 0 0 -0.02 0 -0.02 c2_ 5.82 15.68 9.1 0 -2.07 0
e3_ -0.02 -0.01 0.01 0 -0.11 0 c3_ 9.56 9.1 18.64 0 2.26 0
d1_ -8.54 3.53 2.05 0 -0.95 0 c4_ 0 0 0 4.14 0 0.16
d2_ 0 0 0 -3.77 0 -8.25 c5_ 2.74 -2.07 2.26 0 6.98 0
d3_ 0.29 -7.26 6.5 0 -19.91 0 c6_ 0 0 0 0.16 0 2.47