Datasets

Martini 3 small molecules

I curate a database of coarse-grained Martini 3 models of small molecules: Github repo.

A lecture I gave at the latest Martini Workshop about modeling small (and not-so-small) molecules with Martini 3: video and slides.

A tutorial I wrote about parametrizing small molecules with Martini 3 can be found here. Feel free to reach out directly to me or drop a question in the Martini forum or open a Github issue on the Martini 3 small molecule repo.

Bulk heterojunction organic solar cell morphologies

Here you can find a dataset of coarse-grained and atomistic morphologies of bulk heterojunction organic solar cells. Feel free to reach out in case you have any questions about the data.

More

Check out my Figshare page for the latest uploads and contributions.