From owner-chemistry@ccl.net Wed May 22 18:01:01 2024 From: "Fedor Goumans goumans!A!scm.com" To: CCL Subject: CCL: AMS2024 release: On-the-fly ML potentials, reaction discovery Message-Id: <-55156-240522171423-22627-JFyKs65igYhOLBw3p6ydlQ#,#server.ccl.net> X-Original-From: "Fedor Goumans" Date: Wed, 22 May 2024 17:14:21 -0400 Sent to CCL by: "Fedor Goumans" [goumans##scm.com] Dear colleagues, The SCM team and its collaborators are happy to announce the 2024 release of the Amsterdam Modeling Suite. AMS2024 offers an exciting feature: on-the-fly ML potentials with active learning capabilities. This allows for the dynamic training and refinement of the M3GNet Universal Potential during molecular dynamics simulations, enhancing predictive accuracy and adaptability. With integration of Quantum ESPRESSO in the AMS driver, you can also fine-tune using plane-wave DFT as a reference. Furthermore, new reaction discovery tools in AMS enable you to explore potential reactions and side products. Exporting PLAMS python scripts from our graphical user interface makes it easier to create your computational chemistry workflows across all modules in AMS. For more details, check out the release notes: www.scm.com/ams2024 As always: we love to hear your feedback on this version and what you would like to see in future updates! Kind regards, Fedor -- 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