Pharmaceutical Materials Database - Actuate Lab

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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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.

ID	Crystal Image	CSD ID	Stress-Strain Curve	Elastic Constants [GPa]
ID	Crystal Image	CSD ID	Stress-Strain Curve	c_ij	c_{_1}	c_{_2}	c_{_3}	c_{_4}	c_{_5}	c_{_6}
101	Crystal Name: Chemical Formula: 1 H-M Space Group: HD View 3D View	ALOPUR
				c_{1_}	14.76	7.34	16.05	0	4.51	0
				c_{2_}	7.34	117.7	21.32	0	10.34	0
				c_{3_}	16.05	21.32	35.94	0	13.18	0
				c_{4_}	0	0	0	18.85	0	10.72
				c_{5_}	4.51	10.34	13.18	0	10.5	0
				c_{6_}	0	0	0	10.72	0	6.85
102	Crystal Name: Chemical Formula: 1 H-M Space Group: HD View 3D View	AMCAPR11
				c_{1_}	41.59	16.05	11.81	0	1.77	0
				c_{2_}	16.05	17.69	6.03	0	-0.28	0
				c_{3_}	11.81	6.03	13.97	0	-0.32	0
				c_{4_}	0	0	0	5.66	0	-2.05
				c_{5_}	1.77	-0.28	-0.32	0	2.81	0
				c_{6_}	0	0	0	-2.05	0	12.24
103	Crystal Name: Ampicillin Chemical Formula: 1 H-M Space Group: P21 HD View 3D View	AMCILL
				c_{1_}	62.64	12.74	11.09	0	1.74	0
				c_{2_}	12.74	20.6	14.34	0	3.13	0
				c_{3_}	11.09	14.34	20.44	0	4.69	0
				c_{4_}	0	0	0	4.09	0	1.1
				c_{5_}	1.74	3.13	4.69	0	7.15	0
				c_{6_}	0	0	0	1.1	0	3.9
104	Crystal Name: 4-(Aminomethyl)cyclohexane-1-carboxylic acid Chemical Formula: 1 H-M Space Group: P212121 HD View 3D View	AMMCHC11
				c_{1_}	37.92	24.81	8.55	0	0	0
				c_{2_}	24.81	54.48	5.7	0	0	0
				c_{3_}	8.55	5.7	11.95	0	0	0
				c_{4_}	0	0	0	3.06	0	0
				c_{5_}	0	0	0	0	3.97	0
				c_{6_}	0	0	0	0	0	19.64

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

Welcome to the Pharm-Mech Database!

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