001020055 001__ 1020055
001020055 005__ 20250401102818.0
001020055 0247_ $$2datacite_doi$$a10.34734/FZJ-2023-05856
001020055 037__ $$aFZJ-2023-05856
001020055 041__ $$aEnglish
001020055 1001_ $$0P:(DE-Juel1)186072$$aWasmer, Johannes$$b0$$eCorresponding author$$ufzj
001020055 1112_ $$aPsi-k 2022 Conference$$cLausanne$$d2022-08-22 - 2022-08-25$$gpsik2022$$wSwitzerland
001020055 245__ $$aBenchmark study of symmetry-adapted ML-DFT models for magnetically doped topological insulators
001020055 260__ $$c2022
001020055 3367_ $$033$$2EndNote$$aConference Paper
001020055 3367_ $$2BibTeX$$aINPROCEEDINGS
001020055 3367_ $$2DRIVER$$aconferenceObject
001020055 3367_ $$2ORCID$$aCONFERENCE_POSTER
001020055 3367_ $$2DataCite$$aOutput Types/Conference Poster
001020055 3367_ $$0PUB:(DE-HGF)24$$2PUB:(DE-HGF)$$aPoster$$bposter$$mposter$$s1739448512_4289$$xAfter Call
001020055 500__ $$aAbstract also available on the event website https://www.psik2022.net/
001020055 502__ $$cRWTH Aachen University
001020055 520__ $$aWe present a benchmark study of surrogate models for impurities embedded into crystalline solids. Using the Korringa-Kohn-Rostoker Green Function method [1], we have built databases of several thousand calculations of single impurities (monomers) embedded into different elemental crystals, as well as of the topological insulator Bi2Te3, magnetically co-doped with transition metal impurities (dimers). We predict the converged monomer impurity electron potential and the isotropic exchange interaction of the impurity dimer in the classical Heisenberg model. From these surrogates, we intend to build transferable models for larger systems in the future, which will accelerate the convergence of our DFT codes. The study compares various recent E(3)-equivariant models such as ACE and NequIP [2] in terms of performance and reproducible end-to-end workflows.[1] P. Rüßmann et al., npj Comput Mater 7, 13 (2021)[2] I. Batatia et al., arXiv:2205.06643 (2022)
001020055 536__ $$0G:(DE-HGF)POF4-5211$$a5211 - Topological Matter (POF4-521)$$cPOF4-521$$fPOF IV$$x0
001020055 536__ $$0G:(DE-Juel1)HDS-LEE-20190612$$aHDS LEE - Helmholtz School for Data Science in Life, Earth and Energy (HDS LEE) (HDS-LEE-20190612)$$cHDS-LEE-20190612$$x1
001020055 536__ $$0G:(DE-Juel-1)aidas_20200731$$aAIDAS - Joint Virtual Laboratory for AI, Data Analytics and Scalable Simulation (aidas_20200731)$$caidas_20200731$$x2
001020055 7001_ $$0P:(DE-Juel1)185917$$aMozumder, Rubel$$b1
001020055 7001_ $$0P:(DE-Juel1)157882$$aRüssmann, Philipp$$b2$$ufzj
001020055 7001_ $$0P:(DE-Juel1)188313$$aAssent, Ira$$b3$$ufzj
001020055 7001_ $$0P:(DE-Juel1)130548$$aBlügel, Stefan$$b4$$ufzj
001020055 8564_ $$uhttps://iffgit.fz-juelich.de/phd-project-wasmer/presentations/2022-08-22-poster-psik22
001020055 8564_ $$uhttps://juser.fz-juelich.de/record/1020055/files/poster.pdf$$yOpenAccess
001020055 8564_ $$uhttps://juser.fz-juelich.de/record/1020055/files/poster.gif?subformat=icon$$xicon$$yOpenAccess
001020055 8564_ $$uhttps://juser.fz-juelich.de/record/1020055/files/poster.jpg?subformat=icon-1440$$xicon-1440$$yOpenAccess
001020055 8564_ $$uhttps://juser.fz-juelich.de/record/1020055/files/poster.jpg?subformat=icon-180$$xicon-180$$yOpenAccess
001020055 8564_ $$uhttps://juser.fz-juelich.de/record/1020055/files/poster.jpg?subformat=icon-640$$xicon-640$$yOpenAccess
001020055 909CO $$ooai:juser.fz-juelich.de:1020055$$pdriver$$pVDB$$popen_access$$popenaire
001020055 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)186072$$aForschungszentrum Jülich$$b0$$kFZJ
001020055 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)157882$$aForschungszentrum Jülich$$b2$$kFZJ
001020055 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)188313$$aForschungszentrum Jülich$$b3$$kFZJ
001020055 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)130548$$aForschungszentrum Jülich$$b4$$kFZJ
001020055 9131_ $$0G:(DE-HGF)POF4-521$$1G:(DE-HGF)POF4-520$$2G:(DE-HGF)POF4-500$$3G:(DE-HGF)POF4$$4G:(DE-HGF)POF$$9G:(DE-HGF)POF4-5211$$aDE-HGF$$bKey Technologies$$lNatural, Artificial and Cognitive Information Processing$$vQuantum Materials$$x0
001020055 9141_ $$y2023
001020055 915__ $$0StatID:(DE-HGF)0510$$2StatID$$aOpenAccess
001020055 9201_ $$0I:(DE-Juel1)IAS-1-20090406$$kIAS-1$$lQuanten-Theorie der Materialien$$x0
001020055 9201_ $$0I:(DE-Juel1)PGI-1-20110106$$kPGI-1$$lQuanten-Theorie der Materialien$$x1
001020055 980__ $$aposter
001020055 980__ $$aVDB
001020055 980__ $$aI:(DE-Juel1)IAS-1-20090406
001020055 980__ $$aI:(DE-Juel1)PGI-1-20110106
001020055 980__ $$aUNRESTRICTED
001020055 9801_ $$aFullTexts