Highlights with ‘scripting’

Job opening: Scientific Software Python Developer

SCM is a growing scientific software company in Amsterdam that makes computational chemistry work for thousands of customers in both industry and academia. Our flagship product, the Amsterdam Modeling Suite (AMS), helps researchers solve challenges...

Substituent Screening with PLAMS (video tip of the week, new tutorial)

In this video tip of the week, Ole combines two workflows from the PLAMS manual for a quick example of automatic substituent screening with successive filtering by TD-DFT excitation energies.

AMS polymer builder: Generating periodic polymer structures (video tip of the week)

In this 11th video tip of the week, Ole talks about to take molecular structures generated by the polymer builder and pack them into a periodic box for property estimation such as the glass transition...

Tip of the week: cookbook for python scripting; how-to on Windows

Ole’s 2nd tip of the week video demonstrates how to use python scripting with PLAMS on Windows. The python cookbook is a good place to start to pick up recipes to build your own workflows...

Generate structures for substituent effect screening

Screening substituent patterns of a base compound is a common task in computer aided materials design. In a new tutorial we demonstrate how you can use adfprep to generate a large pool of new structures...

PhD position computational material science: designing quantum dots

A PhD position is available with Ivan Infante to use machine learning and advanced python workflows for predicting suitable precursors for new and improved quantum dots for solar cells and displays. The work will be...