ATOMKIT0.9.0 official precompiled standard binary;lightweight geometry examples onlogin01.NoDFT/MD/GPU.No upstream executable/crystal database redistributed.
OwnC2graphene,C80orthogonalslab,Si8andSi216. 10nativecases:orthogonal candidates,2Ge/4Ge random substitutions,3NEB branches,2rollingdirections,2explicit malformednativecutdiagnostics.8nativeworkingroutesand4explicitASEsphere/wiregeometries.
All10orthogonalC4..C56cells preserve3neighborbondsandprimitivevolume;3modelspercompositionat25%and50%Ge;native randommicrostatesarenotbitwisefixedandarenotSQS.
5internalNEBimagesplus2endpoints,matchingfinalatomorderandMICboundarycrossing;onlygeometricalinterpolation,nobarrierenergyoroptimizedpath.
C80tubeR=3.91521160006A,periodicz8.521689973A,eachC3neighbors,allpairdistancescheckedagainstchord/axialformula;oppositerollingdirectionsarenotclaimeddifferentmaterialchiralities.
Native506/507testednonzeroorigincutsproduceunusablefiles;neveradoptasmodels.Theseactualnativefilesaremarkeddiagnostic;useASEcut-models.sh.ExplicitASEspheresR4/5A10/30Si;wiresR3.5/4.5A27/63Si;10Aimagegaps,unrelaxed/unpassivatedgeometries.
View:bash show-reference.sh;plot:bash plot-results.sh;fullsmallmodelworkflows:bash run.sh;ASEcutsalone:bash cut-models.sh;NEBfolders:bash arrange-neb.sh.Existingoutputdirectoriesrefuseoverwrite.
AnalysisusesexistingASE3.29.0/NumPy2.3.5/spglib2.7.0/SciPyviaexistingpymatgenenvironment.Sharedsoftwareandexistingpersonalconfigunchanged.
