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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
1
Crystal Name: benzene-1,3-diol   Chemical Formula: 1   H-M Space Group: Pna21


HD View   3D View  
c1_15.6112.1711.55000
c2_12.1742.6513.71000
c3_11.5513.7114.22000
c4_00010.9100
c5_00006.680
c6_000003.52
2
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_38.5411.1410.87-1.05-0.73-0.43
c2_11.1425.7814.38-7.29-1.472.89
c3_10.8714.3817.33-1.230.16-0.17
c4_-1.05-7.29-1.239.660.02-0.19
c5_-0.73-1.470.160.026.08-3.21
c6_-0.432.89-0.17-0.19-3.216.95
3
Crystal Name: 2-aminoethanethiol   Chemical Formula: 1   H-M Space Group: Cc


HD View   3D View  
c1_37.3114.7224.4703.680
c2_14.7220.215.4201.840
c3_24.4715.4236.10-0.20
c4_0007.7300.3
c5_3.681.84-0.206.850
c6_0000.304.65
4
Crystal Name: 5-Ammonio-2-hydroxybenzoate   Chemical Formula: 1   H-M Space Group: P21/n


HD View   3D View  
c1_20.6817.539.920-0.360
c2_17.5376.4817.80-1.570
c3_9.9217.833.9501.980
c4_0006.550-0.9
c5_-0.36-1.571.9802.570
c6_000-0.9013.72
5
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_17.6912.768.650.13-0.61-0.08
c2_12.7631.7214.61-8.212.47-3.72
c3_8.6514.6127.660.44-0.24-1.35
c4_0.13-8.210.4411.79-0.912.12
c5_-0.612.47-0.24-0.912.990.08
c6_-0.08-3.72-1.352.120.082.2
6
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_32.6311.8611.270-1.70
c2_11.8620.2816.830-2.650
c3_11.2716.8317.250-1.510
c4_0005.670-2.72
c5_-1.7-2.65-1.5103.990
c6_000-2.7202.99
7
Crystal Name: 1-Hydroxy-3-aminopropylidene-diphosphonic acid   Chemical Formula: 1   H-M Space Group: P21


HD View   3D View  
c1_74.2828.2128.410-2.450
c2_28.2152.8624.20-4.450
c3_28.4124.265.530-14.910
c4_00010.170-0.29
c5_-2.45-4.45-14.91015.480
c6_000-0.29019.94
8
Crystal Name: 4-Aminobenzenesulfonamide   Chemical Formula: 1   H-M Space Group: P21/c


HD View   3D View  
c1_26.8611.0315.0406.280
c2_11.0317.879.8502.180
c3_15.049.8520.520-0.330
c4_0005.0400.99
c5_6.282.18-0.3305.40
c6_0000.9908.42
9
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_15.4810.5910.97000
c2_10.5913.827.95000
c3_10.977.9529.21000
c4_0003.9300
c5_00003.130
c6_000005.17
10
Crystal Name: 4-Amino-2-hydroxybenzoic acid   Chemical Formula: 1   H-M Space Group: P21/c


HD View   3D View  
c1_21.688.918.5505.190
c2_8.914.1612.4701.190
c3_18.5512.4733.4406.030
c4_0003.2601.22
c5_5.191.196.0307.030
c6_0001.2202.38
11
Crystal Name: 4-Amino-2-hydroxybenzoic acid   Chemical Formula: 1   H-M Space Group: P21/n


HD View   3D View  
c1_27.549.320.30-2.460
c2_9.315.7713.850-3.150
c3_20.313.8537.480-3.970
c4_0003.530-1.07
c5_-2.46-3.15-3.9709.720
c6_000-1.0702.78
12
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_35.114.0611.580.39-0.99-8.76
c2_14.0629.2314.894.33-3.31-4.62
c3_11.5814.8921.991.171.39-1.77
c4_0.394.331.172.28-2.35-1.18
c5_-0.99-3.311.39-2.354.871.19
c6_-8.76-4.62-1.77-1.181.197.32
13
Crystal Name: 5-Acetamido-1,3,4-thiadiazole-2-sulfonamide   Chemical Formula: 1   H-M Space Group: P21/n


HD View   3D View  
c1_24.5510.8413.99-0.172.331.64
c2_10.8431.116.16-1.21-1.171.86
c3_13.9916.1620.280.170.750.95
c4_-0.17-1.210.177.88-0.286.83
c5_2.33-1.170.75-0.288.65-0.23
c6_1.641.860.956.83-0.238.97
14
Crystal Name: 5-Acetamido-1,3,4-thiadiazole-2-sulfonamide   Chemical Formula: 1   H-M Space Group: P-1


HD View   3D View  
c1_-82.4570.47-27.8420.028.36-23.09
c2_70.47-46.8733.46-15.11-3.1220.89
c3_-27.8433.46-0.777.25.07-7.79
c4_20.02-15.117.2-4.51-2.56.32
c5_8.36-3.125.07-2.5-4.821.71
c6_-23.0920.89-7.796.321.71-5.85
15
Crystal Name: Error: DatabasePool::entry( DatabaseEntryIdentifier )(): BANPAK is not in the database   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_2013.8112.601.750
c2_13.8120.5812.0500.830
c3_12.612.0545.290-3.960
c4_0003.220-0.5
c5_1.750.83-3.9607.370
c6_000-0.508.12
16
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_47.529.1821.02000
c2_9.1835.285.35000
c3_21.025.3511.72000
c4_0000.5600
c5_000011.870
c6_000003.09
17
Crystal Name: 1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione   Chemical Formula: 1   H-M Space Group: Pn


HD View   3D View  
c1_11.3510.9712.180-1.080
c2_10.9742.8121.370-7.620
c3_12.1821.3725.890-6.620
c4_00016.250-8.79
c5_-1.08-7.62-6.6207.360
c6_000-8.7905.12
18
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_8.66.488.7500.250
c2_6.4823.386.730-0.610
c3_8.756.7315.20-2.080
c4_0002.2900.76
c5_0.25-0.61-2.0805.20
c6_0000.7601.75
19
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_14.3510.2612.030.15-2.251.04
c2_10.2633.0816.867.2-1.11-2.4
c3_12.0316.8617.972.67-1.50.6
c4_0.157.22.679.151.27-0.07
c5_-2.25-1.11-1.51.278.91-0.55
c6_1.04-2.40.6-0.07-0.553.9
20
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_17.8319.8820.02-0.120.485.23
c2_19.8830.2829.452.861.7711.44
c3_20.0229.4549.438.350.699.41
c4_-0.122.868.3510.664.350.72
c5_0.481.770.694.356.63-0.61
c6_5.2311.449.410.72-0.619.33
21
Crystal Name: (2-Oxo-1-pyrrolidinyl)-acetamide   Chemical Formula: 1   H-M Space Group: P21/n


HD View   3D View  
c1_27.8217.411300.810
c2_17.4125.1411.0801.840
c3_1311.0819.430-0.270
c4_0007.2101.15
c5_0.811.84-0.2703.010
c6_0001.1509.67
22
Crystal Name: 2-(2-Oxopyrrolidin-1-yl)acetamide   Chemical Formula: 1   H-M Space Group: P-1


HD View   3D View  
c1_25.4816.2511.460.751.59-0.78
c2_16.2524.8513.18-1.360.52-1.86
c3_11.4613.1822.843.160.53-2.21
c4_0.75-1.363.169.19-1.1-2.06
c5_1.590.520.53-1.12.89-0.32
c6_-0.78-1.86-2.21-2.06-0.329.2
23
Crystal Name: (2-Oxo-1-pyrrolidinyl)-acetamide   Chemical Formula: 1   H-M Space Group: P-1


HD View   3D View  
c1_26.7715.8611.230.26-1.731.35
c2_15.8621.9811.37-2.12-1.861.82
c3_11.2311.3720.172.65-12.12
c4_0.26-2.122.658.740.251.48
c5_-1.73-1.86-10.252.03-0.7
c6_1.351.822.121.48-0.78.22
24
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_12.649.7910.18000
c2_9.7913.5610.04000
c3_10.1810.0457.45000
c4_0003.3400
c5_00003.260
c6_000009.19
25
Crystal Name:   Chemical Formula: 1   H-M Space Group:


HD View   3D View  
c1_16.4212.5312.552.731.692.78
c2_12.5321.910.751.090.081.7
c3_12.5510.7522.233.42.332.64
c4_2.731.093.43.481.851.33
c5_1.690.082.331.851.91.22
c6_2.781.72.641.331.225.74