In this video tip of the week we take a look at Li migration barriers inside a crystal structure with the fast and accuratue M3GNET machine learning potential. The video is based on a new...
In this video tip of the week we’ll have a closer look at GUI presets and how you can use them to customize the GUI. From saving calculation presets to changing the AMSinput defaults to...
In this video tip of the week we’ll automatically explore the Water splitting reaction on a rutile (TiO2 surface). With the help of the potential energy surface (PES) exploration task in AMS, transition states and...
In this video tip of the week we’ll show how easy it is to use AMS in the cloud via the ThinLinc demo server. You can sign up for free trials via our trial form...
In this video tip of the week we’ll show how you can now use spin-orbit in combination with GW-BSE calculations for most accurate excitation energies. See also our GW-BSE tutorial.
In this video tip of the week we use eReaxFF to simulate the dynamics of explicit Li ion reduction at a graphene surface. These state-of-the-art simulations bring us a step closer to modeling an entire...
In this video tip of the week, Ole demonstrates how the machine learning potential M3GNET can be used to screen layered cathode materials for their Li intercalation potentials, fast and accurate. The input files for...
In this video tip of the week Ole shows how simulate the friction coefficient of two quartz surfaces sliding against each other with the help of non-equilibrium molecular dynamics. The input file is available for...
In this video tip of the week Ole shows how to simulate the phase transition from graphite to diamond by optimizing the geometry under a non-uniform external stress tensor. The guI input file for the...
In this video tip of the week Ole shows how to use the ANI-2x machine learning potential to calculate the Elastic Tensor and mechanical properties of Kevlar. The input file for the calculation is available...