Highlights with ‘Parametrization’

Atomistic effects of halide mixing in all-inorganic halide perovskites

Metal halide perovskites have emerged as highly promising materials for optoelectronic applications, showcasing exceptional properties that make them ideal candidates for solar cells and light-emitting diodes. State-of-the-art perovskite compositions often involve the mixing of diverse...

New flyers: batteries, semiconductors, polymers, oil & gas & catalysis, parametrization

To align with our upcoming 2024 release, we started working on new flyers for different application areas. Check out the pdfs for application notes on batteries, semiconductors, polymers, oil & gas & catalysis, or parametrization....

AMS2023 Webinar Recordings

The recordings of the AMS2023 spring webinar series are now all available on our YouTube channel The AMS2023 Release: New Features Presented by Matti Hellström, SCM (Slides).  Discovering the uniqueness of hydrogen bonding with the...

AMS2023 Webinar series (spring)

Following the spring and fall AMS2022 webinars (see also the AMS2022 webinar playlist), we organized a new series of webinars this spring with experts on a range of different topics presenting theory, relevant applications, and...

How to use the replay task (video tip of the week)

In this video tip of the week we take a look at the AMS replay task. The AMS replay task allows you to play back a simulation with a different engine, updating all properties while...

AMS2023 New Release Webinar

Register for our FREE AMS2023 Released: New features Webinar! Learn about: Next Wednesday, May 17th, 2023, 15:00 CEST, with our Product Manager Matti Hellström. Register at: https://attendee.gotowebinar.com/register/4341128523549974617 Or subscribe below to get a personal invitation...

AMS2023 Released: New universal ML potential, reaction discovery, kinetics, faster advanced TDDFT methods and much more!

The SCM team proudly announce our new AMS2023 release, with many new features and improvements! With the new M3GNet universal graph neural network potential, you can explore the potential energy surface (PES) and run molecular...

Comparing ReaxFF parametersets with ParAMS (video tip of the week)

Which ReaxFF parameters should I use? In this video tip of the week, Ole shows how the ParAMS module in AMS2023 can be used to quickly compare the perfomance of existing ReaxFF parametersets for a...

Parametrizing GFN1-xTB for hybrid perovskites

Halide perovskites are promising materials for optoelectronic applications in solar cell devices due to their excellent optoelectronic performance. However, they suffer from several dynamical degradation problems, which are difficult to characterize. Atomistic simulations can provide...

Loïc Dumortier wins ParAMS Challenge

Congratulations, Loïc Dumortier, winner of the SCM ParAMS Challenge 2022! Who are you?I am a second-year PhD student, supervised by Professor Toon Verstraelen (Ghent University, Belgium), and Dr. Benoit Creton and Dr. Theodorus de Bruin...