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- molkrr/__init__.py 0 additions, 0 deletionsmolkrr/__init__.py
- molkrr/data/XYZ_B3LYP_631G2dfp.dat 0 additions, 0 deletionsmolkrr/data/XYZ_B3LYP_631G2dfp.dat
- molkrr/data/split/orca-lda.absspec.e_1_eV.json.gz 0 additions, 0 deletionsmolkrr/data/split/orca-lda.absspec.e_1_eV.json.gz
- molkrr/data/split/orca-lda.absspec.f_1.json.gz 0 additions, 0 deletionsmolkrr/data/split/orca-lda.absspec.f_1.json.gz
- molkrr/data/split/orca-lda.gs.homolumogap.json.gz 0 additions, 0 deletionsmolkrr/data/split/orca-lda.gs.homolumogap.json.gz
- molkrr/data/split/orca-pbe0.absspec.e_1_eV.json.gz 0 additions, 0 deletionsmolkrr/data/split/orca-pbe0.absspec.e_1_eV.json.gz
- molkrr/data/split/orca-pbe0.absspec.f_1.json.gz 0 additions, 0 deletionsmolkrr/data/split/orca-pbe0.absspec.f_1.json.gz
- molkrr/data/split/orca-pbe0.gs.homolumogap.json.gz 0 additions, 0 deletionsmolkrr/data/split/orca-pbe0.gs.homolumogap.json.gz
- molkrr/krr.py 0 additions, 0 deletionsmolkrr/krr.py
- molkrr/ml_chemical_space.bkr 0 additions, 0 deletionsmolkrr/ml_chemical_space.bkr
- molkrr/ml_chemical_space.py 0 additions, 0 deletionsmolkrr/ml_chemical_space.py
- molkrr/readxyz.py 46 additions, 0 deletionsmolkrr/readxyz.py
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