Dear Psi-k community,

The SCM team is thankful to our collaborators with whom we continue to improve our software. We encourage you to try out the Amsterdam Modeling Suite 2023 release: http://www.scm.com/2023

Enhanced DFT capabilities
- perform easy and difficult tasks on the potential energy surfaces with the integrated of Quantum ESPRESSO 7.1 to our AMS driver
- run many other external codes through the new ASE interface
- combine the accurate band gap functional TASKxc with TASKCC  for accurate atomization energies
- molecular DFT improvements in ADF: accurate energies with the sigma functional and r2SCAN-3c(STO) methods; overcome typical DFT pitfalls for excited states with (spin-orbit coupling) qsGW+BSE

Improved discovery tools:
- easily explore reaction pathways with the ACE-Reaction graphical interface
- explore many potential reactions with the Molecular Dynamics nanoreactor
- create workflows from reaction exploration to kinetic Monte Carlo, generating a machine learned surrogate model for CatalyticFOAM reactor-scale modeling

Furthermore, AMS2023 also provides improved training and parametrization methods in ParAMS, featuring multiple algorithms and stopping and restarting criteria to find the best DFTB and ReaxFF parameters.

Chen and Ong’s universal graph neural network machine learning potential M3GNet-UP-2022 can be used with AMS to optimize almost any material, calculate stress tensors, or run non-equilibrium molecular dynamics (NEMD) for tribology and viscosity calculations.

You will also enjoy many other usability improvements in our python scripting and graphical user interfaces.
Please let us know your thoughts after you evaluate AMS2023: http://www.scm.com/trial 

With kind regards, on behalf of the SCM team,

Fedor Goumans

--
Dr. T. P. M. (Fedor) Goumans
Chief Customer Officer
Software for Chemistry & Materials BV
De Boelelaan 1083
1081 HV Amsterdam, The Netherlands
https://www.scm.com
https://twitter.com/SCM_Amsterdam
https://www.linkedin.com/company/software-for-chemistry-&-materials