Pharmaceutical Materials Properties Repository for Integrated Mechanical and Pharmacoinformatic Data
[ Pharm-Mech ]


A Database of Pharmaceutical Crystals with DFT-derived Elastic Properties

Welcome to the Pharm-Mech Database!


This is an ongoing open-access project that contains our group's DFT-calculated electromechanical properties of small biomolecular crystals, including small MOFs and Pharmaceuticals. 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.

We are actively working on expanding the CrystalDFT database, and MOFPRIME/Pharm-Mech data will be available on this site very soon. For early access, feel free to contact us.

If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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.
Elastic Diagonal Warning (some < 1 GPa)
Eigenvalues: all ≥ 0 (stable)

ID Crystal Image CSD ID Stress-Strain Curve Elastic Constants [GPa]
cij c_1 c_2 c_3 c_4 c_5 c_6
51
Crystal Name: D-Mannitol   Chemical Formula: 1   H-M Space Group: P21


HD View   3D View  
c1_52.4226.4318.9100.760
c2_26.4367.516.9500.470
c3_18.9116.9536.0700.310
c4_00012.8300.01
c5_0.760.470.3106.210
c6_0000.01015.6
52
Crystal Name: (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol   Chemical Formula: 1   H-M Space Group: P212121


HD View   3D View  
c1_87.7211.486.38000
c2_11.4833.1610.33000
c3_6.3810.3327.13000
c4_00011.3900
c5_00007.720
c6_000008.22
53
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_16.2112.1215.97000
c2_12.1234.4215.41000
c3_15.9715.4119.53000
c4_0002.7500
c5_00007.920
c6_000001.72
54
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_11.5514.0211.122.970.134.51
c2_14.0223.517.727.962.367.8
c3_11.1217.7230.479.88-0.763.02
c4_2.977.969.888.173.41.45
c5_0.132.36-0.763.43.080.15
c6_4.517.83.021.450.157.7
55
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_-13.878.387.3800.780
c2_8.388.725.070-1.040
c3_7.385.078.80-0.250
c4_000-0.010-1.46
c5_0.78-1.04-0.250-0.160
c6_000-1.4602.5
56
Crystal Name: 2',4'-Difluoro-4-hydroxy-3-biphenylcarboxylic acid   Chemical Formula: 1   H-M Space Group: P-1


HD View   3D View  
c1_10.188.155.240.24-1.431.44
c2_8.1522.3910.94-0.84-1.661.25
c3_5.2410.9423.41-3.70.571.66
c4_0.24-0.84-3.74.642.15-1.61
c5_-1.43-1.660.572.152.81-0.61
c6_1.441.251.66-1.61-0.611.6
57
Crystal Name: 2-ammonio-5-(carbamoylamino)pentanoate   Chemical Formula: 1   H-M Space Group: P21


HD View   3D View  
c1_35.5714.0615.9406.60
c2_14.0624.3618.0100.820
c3_15.9418.0133.4101.980
c4_0008.1900.77
c5_6.60.821.9808.590
c6_0000.7709.68
58
Crystal Name: L-Glutamine   Chemical Formula: 1   H-M Space Group: P212121


HD View   3D View  
c1_34.926.5425.19000
c2_26.5452.2822.58000
c3_25.1922.5845.67000
c4_0009.8100
c5_000014.820
c6_0000019.29
59
Crystal Name: Dihydro-6-chloro-7-sulfamoyl-benzo-1,2,4-thiadiazine 1,1-dioxide   Chemical Formula: 1   H-M Space Group: P21


HD View   3D View  
c1_22.1615.4114.3801.640
c2_15.4119.312.2702.40
c3_14.3812.2745.760-5.310
c4_0003.650-0.17
c5_1.642.4-5.3107.580
c6_000-0.1708.37
60
Crystal Name: N-(4-Hydroxyphenyl)acetamide   Chemical Formula: 1   H-M Space Group: P21/a


HD View   3D View  
c1_21.9114.0515.810-0.50
c2_14.0515.5913.3600.990
c3_15.8113.3623.880-3.260
c4_0007.6802.59
c5_-0.50.99-3.2604.160
c6_0002.5907.62
61
Crystal Name: N-(4-Hydroxyphenyl)acetamide   Chemical Formula: 1   H-M Space Group: Pbca


HD View   3D View  
c1_32.229.4922.07000
c2_9.49146.95000
c3_22.076.9559.33000
c4_0000.6700
c5_000010.890
c6_000003.4
62
Crystal Name: 2-(4-Isobutylphenyl)propionic acid   Chemical Formula: 1   H-M Space Group: P21/c


HD View   3D View  
c1_13.8511.198.420-0.180
c2_11.1915.277.4700.70
c3_8.427.4714.320-1.830
c4_0003.5900.21
c5_-0.180.7-1.8304.010
c6_0000.2105.03
63
Crystal Name: (+-)-N-t-Butyl-1-(3-chlorophenyl)-1-oxopropan-2-aminium bromide   Chemical Formula: 1   H-M Space Group: P-1


HD View   3D View  
c1_14.328.510.440.170.460.84
c2_8.512.465.09-0.08-0.01-1.38
c3_10.445.0919.35-0.633-0.08
c4_0.17-0.08-0.631.350.070.11
c5_0.46-0.0130.073.55-0.92
c6_0.84-1.38-0.080.11-0.922.53
64
Crystal Name: 1-(4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-iodopyrimidine-2,4(1H,3H)-dione   Chemical Formula: 1   H-M Space Group: P1


HD View   3D View  
c1_25.6617.0318.7-2.37-1.2510.23
c2_17.0345.1118.59-2.36-0.4713
c3_18.718.5942.25-8.27-4.523.26
c4_-2.37-2.36-8.2711.55.29-3.03
c5_-1.25-0.47-4.525.296.72-0.59
c6_10.23133.26-3.03-0.5915.42
65
Crystal Name: 5-Fluoro-1,3-dihydro-2,1-benzoxaborol-1-ol   Chemical Formula: 1   H-M Space Group: P-1


HD View   3D View  
c1_11.197.477.711.310.56-1.36
c2_7.4723.967.182.42-0.423.68
c3_7.717.1824.494.96-6.95-2.11
c4_1.312.424.962.94-0.34-0.62
c5_0.56-0.42-6.95-0.347.36-1.65
c6_-1.363.68-2.11-0.62-1.654.27
66
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_20.4610.614.17-0.081.05-0.58
c2_10.620.313.25-0.791.59-0.11
c3_14.1713.2520.4-2.213.130.76
c4_-0.08-0.79-2.216.230.840.47
c5_1.051.593.130.848.44-2.64
c6_-0.58-0.110.760.47-2.643.71
67
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_39.325.613.84000
c2_25.630.5913.86000
c3_13.8413.8614.43000
c4_0006.700
c5_00003.050
c6_000008.92
68
Crystal Name: 5-methyl-1-phenylpyridin-2(1H)-one   Chemical Formula: 1   H-M Space Group: P21


HD View   3D View  
c1_18.3210.311.8701.580
c2_10.311.0910.350-0.660
c3_11.8710.3525.1201.660
c4_0002.730-1.49
c5_1.58-0.661.6603.730
c6_000-1.4902.67
69
Crystal Name: 1-(((5-nitro-2-furyl)methylene)amino)imidazolidine-2,4-dione   Chemical Formula: 1   H-M Space Group: P21/c


HD View   3D View  
c1_17.6110.7116.960-5.450
c2_10.7131.4216.220-8.060
c3_16.9616.2224.30-8.880
c4_0007.160-4.44
c5_-5.45-8.06-8.88011.670
c6_000-4.4404.07
70
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_15.5711.6713.90-1.640
c2_11.6750.3115.540-0.680
c3_13.915.5427.830-6.750
c4_00011.360-5.62
c5_-1.64-0.68-6.7507.680
c6_000-5.6206.66
71
Crystal Name: 2-((2,6-Dichloro-3-methyl)phenyl)aminobenzoic acid   Chemical Formula: 1   H-M Space Group: P-1


HD View   3D View  
c1_18.212.099.69-1.39-3.693.94
c2_12.0910.9412.12-5.56-3.343.03
c3_9.6912.1216.44-5.650.371.5
c4_-1.39-5.56-5.657.231.92-3.68
c5_-3.69-3.340.371.926.66-0.67
c6_3.943.031.5-3.68-0.676.18
72
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_17.169.939.181.982.561.63
c2_9.9321.8410.8-3.88-1.121.49
c3_9.1810.831.09-0.89-1.372.1
c4_1.98-3.88-0.895.661.591.01
c5_2.56-1.12-1.371.594.26-0.45
c6_1.631.492.11.01-0.452.06
73
Crystal Name: 5-Chloro-2(3H)-benzoxazolone   Chemical Formula: 1   H-M Space Group: P-1


HD View   3D View  
c1_12.19.628.86-1.541.07-0.18
c2_9.6222.2116.591.772.2-1.29
c3_8.8616.5927.03-14.62-2.68
c4_-1.541.77-17.01-1.962.1
c5_1.072.24.62-1.964.13-1.4
c6_-0.18-1.29-2.682.1-1.42.5
74
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_31.7514.1716.820-5.470
c2_14.1723.3717.4400.260
c3_16.8217.4426.440-2.310
c4_00010.9705.34
c5_-5.470.26-2.3109.180
c6_0005.3408.75
75
Crystal Name: (+)-2-(6-Methoxy-2-naphthyl)-propionic acid   Chemical Formula: 1   H-M Space Group: P21


HD View   3D View  
c1_13.235.177.040-0.340
c2_5.1716.9211.9502.170
c3_7.0411.9512.8401.130
c4_0007.3601.37
c5_-0.342.171.1303.140
c6_0001.3703.28