Phonopy optionalALM/pypolymlp/SSCHA examples on actual pre-existingSi16 NEPteacher labels, notDFT.
In new ordinary-user directory on allocatedCPU: bash setup.sh; bash run.sh
setup.sh builds only a personal .env pinned from actual testedcondaforge Linux64 explicitURLs; publicmodules remainunchanged. Phonopy4.8.3,pypolymlp0.22.1,ALMcondapackage2.0.0_dev.2(Pythonmetadataversion1.2.0),Python3.11.18,NumPy2.4.6,symfc1.7.3,libgcc/libstdcxx16.2.0. Plotusingexistingclusterphonopy4.8.3module.
48train8validation8independenttestoriginalsplit, referencefixedSi16. ALMharmoniccutoff4.2A andpolynomialMLPcutoff5A modeldifferencesnotbackendaccuracyranking.
SSCHA300K64snapshots3iterations2seeds,freeenergyaboveequilibriummodelE0perSi2. ConditionalSEMdoesnotincludeFCuncertainty. No convergence/materialtruthclaim. Snapshotdisplacementsmayexceedtrainingdomain; newabinitiolabelsneededformaterialuse.
ALM isttadano/ALM,notunrelatedPyPIfinancepackageALM0.0.1. Nativepypolymlprequires-dor--rd; loadingonlycanexit0withoutforces. Tracecontainscompact2x16FC2withp2smap; finalrefittedFCnotthesameFCwhichgeneratedlastensemble.
