The new version is online!

https://dashboard.mqs.dk

Terms and Conditions: https://mqs.dk/terms_and_conditions.html

Figure 1: Molecules search page

Features

• Search simultaneously through the QMugs and PubchemQC PM6 data sets.
• QMugs holds 685.917 molecular structures (~ 2 million conformers).
• PubchemQC PM6 holds 221.190.415 molecular structures.
• All structures are geometry optimized and suitable for your quantum chemistry calculation pipelines.
• Experience a great workflow by refining your search queries with the dashboard search field. As with many other search engines one can make use of operators (AND, OR, NOT), wildcards (*, #, ?, %) and quotation marks ("") to refine your search query.
• Utilize the Search API to screen efficiently through the database for specific chemical classes with your refined search queries.

Figure 2: Molecule datasheet page

All data of the PubchemQC PM6 dataset is accessible for each state and then shown in a tab and table view (Figure 3), the same goes for the QMugs dataset (Figure 4).

Figure 3: All data of the PubchemQC PM6 dataset is accessible for each state and then shown in a tab and table view.

Figure 4: All data of the QMugs dataset is accessible for each conformer and then shown in a tab and table view.