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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
26
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_19.288.956.12.85-2.53-0.25
c2_8.9522.576.3-0.880.020.55
c3_6.16.321.10.66-1.76-1
c4_2.85-0.880.660.811.710.79
c5_-2.530.02-1.761.713.071.06
c6_-0.250.55-10.791.062.56
27
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_19.888.5911.07-0.160.55-1.81
c2_8.5916.359.86-2-0.490.96
c3_11.079.8620.19-0.981.251.13
c4_-0.16-2-0.986.331.31-2.04
c5_0.55-0.491.251.312.49-0.7
c6_-1.810.961.13-2.04-0.74.78
28
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_17.114.814.330-0.690
c2_14.825.7616.6901.180
c3_14.3316.6925.550-3.660
c4_0006.4901.96
c5_-0.691.18-3.6604.330
c6_0001.9603.58
29
Crystal Name: hexahydrofuro[3,2-b]furan-3,6-diol   Chemical Formula: 1   H-M Space Group: P21


HD View   3D View  
c1_32.654.8411.540-1.690
c2_4.8439.219.550-0.310
c3_11.549.5522.5101.260
c4_0005.470-2.32
c5_-1.69-0.311.2603.60
c6_000-2.3206.03
30
Crystal Name: 1,4:3,6-Dianhydro-D-glucitol   Chemical Formula: 1   H-M Space Group: P212121


HD View   3D View  
c1_41.525.29.88000
c2_5.232.68.12000
c3_9.888.1223.24000
c4_0003.8200
c5_00008.440
c6_000005.95
31
Crystal Name: N-hydroxyacetamide   Chemical Formula: 1   H-M Space Group: P21/c


HD View   3D View  
c1_36.215.0117.1808.640
c2_15.0122.328.6903.350
c3_17.188.6917.9500.730
c4_0003.3100.84
c5_8.643.350.7306.090
c6_0000.8404.96
32
Crystal Name: N-hydroxyacetamide   Chemical Formula: 1   H-M Space Group: P41


HD View   3D View  
c1_-2.5524.4418.990011.93
c2_24.44-2.5518.9900-11.93
c3_18.9918.9921.75000
c4_0008.3600
c5_00008.360
c6_11.93-11.93000-10.29
33
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_13.089.189.770-1.430
c2_9.1818.911.150-1.680
c3_9.7711.1517.080-0.230
c4_0003.790-1.44
c5_-1.43-1.68-0.2303.920
c6_000-1.4403.08
34
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_12.0617.0813.070-1.940
c2_17.0822.5510.1300.50
c3_13.0710.1338.60-12.140
c4_0004.6601.16
c5_-1.940.5-12.1406.30
c6_0001.1605.69
35
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_24.9112.7814.0804.340
c2_12.7813.0611.20-0.570
c3_14.0811.220.1500.020
c4_0003.1200.04
c5_4.34-0.570.0206.880
c6_0000.0403.1
36
Crystal Name: 17β-Hydroxy-19-nor-7α-methyl-17α-pregn-5(10)-en-20-yn-3-one   Chemical Formula: 1   H-M Space Group: P1


HD View   3D View  
c1_17.7710.29.911.162.051.12
c2_10.215.7110.520.82.1-0.51
c3_9.9110.5227.712.19-0.69-2.65
c4_1.160.82.193.53-0.490.77
c5_2.052.1-0.69-0.494.271.15
c6_1.12-0.51-2.650.771.154.91
37
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_80.89.8120.950-8.650
c2_9.8118.3814.040-1.20
c3_20.9514.0466.890-5.440
c4_0007.7200.3
c5_-8.65-1.2-5.44016.590
c6_0000.307.46
38
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_35.4212.199.13000
c2_12.1931.0217.02000
c3_9.1317.0222.66000
c4_0009.4700
c5_00005.250
c6_0000014.91
39
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_15.4311.2710.0500.540
c2_11.2719.087.990-1.010
c3_10.057.9920.130-0.170
c4_0002.790-0.89
c5_0.54-1.01-0.1703.710
c6_000-0.8909.7
40
Crystal Name: S-Carboxymethyl-L-cysteine   Chemical Formula: 1   H-M Space Group: P21


HD View   3D View  
c1_116.9811.1817.010-5.380
c2_11.1831.4115.420-3.530
c3_17.0115.4234.880-6.190
c4_0008.202.14
c5_-5.38-3.53-6.1905.380
c6_0002.1407.88
41
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_16.6211.688.83000
c2_11.6817.248.83000
c3_8.838.8313.35000
c4_0003.5200
c5_00003.60
c6_000005.38
42
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_13.739.083.992.931.372.2
c2_9.0827.047.15-6.41.43-3.01
c3_3.997.1529.330.051.36-1.83
c4_2.93-6.40.057.050.193.12
c5_1.371.431.360.191.64-0.14
c6_2.2-3.01-1.833.12-0.143.15
43
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_21.2119.2117.0600.590
c2_19.2139.0514.5701.750
c3_17.0614.5755.0205.490
c4_00012.9802.76
c5_0.591.755.4907.490
c6_0002.7606.81
44
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_11.1110.366.7100.240
c2_10.3640.6715.630-0.710
c3_6.7115.6335.760-0.170
c4_0009.90-0.21
c5_0.24-0.71-0.1702.130
c6_000-0.2103
45
Crystal Name: 4-(5-(4-Methylphenyl)-3-(trifluoromethyl)-1H-pyazol-1-yl)benezenesulfonamide   Chemical Formula: 1   H-M Space Group: P-1


HD View   3D View  
c1_18.69.3413.76-0.741.1-0.81
c2_9.3424.589.723.660.781.89
c3_13.769.7219.48-0.641.93-0.9
c4_-0.743.66-0.645.84-1.791.83
c5_1.10.781.93-1.796.51-1.48
c6_-0.811.89-0.91.83-1.483.41
46
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_39.5716.9121.1309.270
c2_16.9116.4211.580-0.330
c3_21.1311.5823.702.170
c4_0002.910-1.5
c5_9.27-0.332.1709.360
c6_000-1.509.09
47
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_3.475.6924.64-5.470.71-2.93
c2_5.6914.3330.16-8.632.04-9.14
c3_24.6430.1626.482.23-1.85-11.51
c4_-5.47-8.632.237.02-6.352.21
c5_0.712.04-1.85-6.356.711.6
c6_-2.93-9.14-11.512.211.612.69
48
Crystal Name: 2-(acetyloxy)benzoic acid 1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione   Chemical Formula: 1   H-M Space Group: P-1


HD View   3D View  
c1_27.4915.1917.35-0.711.429.09
c2_15.1915.0112.17-1.32-1.512.49
c3_17.3512.1728.36-2.65-3.072.9
c4_-0.71-1.32-2.653.383.970.64
c5_1.42-1.51-3.073.979.550.86
c6_9.092.492.90.640.866.28
49
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_23.317.8917.101.420
c2_17.8919.459.9102.180
c3_17.19.9133.180-6.540
c4_0004.602.34
c5_1.422.18-6.54010.360
c6_0002.3406.57
50
Crystal Name: 2-Ammonio-4-(methylsulfanyl)butanoate   Chemical Formula: 1   H-M Space Group: P21/c


HD View   3D View  
c1_30.3914.677.5700.750
c2_14.6729.2317.680-4.270
c3_7.5717.6832.530-4.470
c4_0004.950-1.6
c5_0.75-4.27-4.4704.160
c6_000-1.603.71