With ORCA’s ExtOpt interface and our orca-external-tools package, MLIPs such as #UMA can be used in #ORCA for geometry optimizations GOAT and more.Check out the work by Ess and co-workers, who use this functionality to investigate MLIPs as DFT surrogates for the computational evaluation of homogeneous transition-metal catalytic energy landscapes.ExtOpt Tutorial: https://www.faccts.de/docs/orca/6.1/tutorials/workflows/extopt.htmlPaper:https://pubs.acs.org/doi/abs/10.1021/acscatal.5c09093#ORCAqc #CompChem #MachineLearning #DFT #Catalysis
Related
https://www.youtube.com/watch?v=aUdupjFFp3g#AI #Samsung
https://www.youtube.com/watch?v=aUdupjFFp3g#AI #Samsung
In his lawsuit against OpenAI, Elon Musk evoked a “Terminator” scenario. But he said nothing about the people AI is alre...
In his lawsuit against OpenAI, Elon Musk evoked a “Terminator” scenario. But he said nothing about the people AI is already killinghttps://interc.pt/4tG8RHW#OpenAI #ElonMusk #FuckA...
Come for the info on #AI #evals, stay for the #LizzieMcGuire references 😎💅https://www.youtube.com/watch?v=_G9dDPKEIygMy ...
Come for the info on #AI #evals, stay for the #LizzieMcGuire references 😎💅https://www.youtube.com/watch?v=_G9dDPKEIygMy talk from the roundtable on Philanthropic Strategies for AI ...