├── Lennard-Jones-nucleus ├── ASAP-desc-state.yaml ├── README.md ├── bcc-lj.xyz └── lj.xyz ├── README.md ├── STO-CeO2-interface ├── ASAP-state.yaml ├── README.md └── asap_titerm_b4_export.xyz ├── TiO2 ├── P-20GPa │ ├── .DS_Store │ ├── dict-knownphases │ │ ├── knownphases-pressure-20GPa-combined.list │ │ └── knownphases-pressure-20GPa-combined.xyz │ ├── dict-newphases │ │ ├── newphases-pressure-20GPa-combined.list │ │ └── newphases-pressure-20GPa-combined.xyz │ └── result-complete │ │ ├── combined.xyz │ │ └── ranking-complete └── TiO2-ASAP-KPCA.ipynb ├── amorphous-carbon ├── ASAP-desc-state.yaml ├── all_taC_slabs_125at_withbond.xyz └── note ├── mlp-water ├── ASAP-desc-state.yaml ├── README.md └── dataset_1593_eVAng.xyz ├── oxalic-acid ├── crystals │ ├── 0_asap.sh │ ├── 1_plot.py │ └── RigCrys48__FullOptCrys48.xyz.tar.xz └── molecules │ ├── 0_asap.sh │ ├── 1_plot.py │ └── LocalOpt56__MD3000x7.xyz.tar.xz └── qm9 ├── atomic ├── 0_asap.sh ├── 1_plot.py └── qm9__Random1E4.xyz.tar.xz └── 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