├── .idea ├── aflow_project (SFConflict 2018311394@tsinghua.edu.cn 2019-07-01-15-39-15).iml ├── aflow_project.iml ├── deployment.xml ├── encodings.xml ├── inspectionProfiles │ └── Project_Default.xml ├── misc (SFConflict 2018311394@tsinghua.edu.cn 2019-07-01-15-39-15).xml ├── misc.xml ├── modules (SFConflict 2018311394@tsinghua.edu.cn 2019-07-01-15-39-15).xml ├── modules.xml ├── other.xml ├── vcs.xml ├── webServers.xml ├── workspace (SFConflict 2018311394@tsinghua.edu.cn 2019-07-01-15-39-15).xml ├── workspace (SFConflict 2018311394@tsinghua.edu.cn 2019-07-01-15-50-03).xml ├── workspace (SFConflict 2018311394@tsinghua.edu.cn 2019-07-01-17-56-14).xml ├── workspace (SFConflict 2018311394@tsinghua.edu.cn 2019-07-03-20-16-42).xml ├── workspace (SFConflict 2018311394@tsinghua.edu.cn 2019-10-21-15-24-22).xml ├── workspace (SFConflict 2018311394@tsinghua.edu.cn 2019-10-21-15-28-20).xml ├── workspace (SFConflict 2018311394@tsinghua.edu.cn 2019-10-21-15-47-50).xml ├── workspace (SFConflict 2018311394@tsinghua.edu.cn 2019-10-22-16-09-40).xml ├── workspace (SFConflict 2018311394@tsinghua.edu.cn 2019-10-22-18-58-00).xml ├── workspace (SFConflict 2018311394@tsinghua.edu.cn 2019-10-22-19-02-11).xml ├── workspace (SFConflict 2018311394@tsinghua.edu.cn 2019-10-23-20-43-06).xml ├── workspace (SFConflict 2018311394@tsinghua.edu.cn 2019-10-23-21-19-33).xml ├── workspace (SFConflict 2018311394@tsinghua.edu.cn 2019-10-26-21-47-41).xml ├── workspace (SFConflict 2018311394@tsinghua.edu.cn 2019-10-29-00-06-26).xml ├── workspace (SFConflict 2018311394@tsinghua.edu.cn 2019-11-10-21-13-38).xml ├── workspace (SFConflict 2018311394@tsinghua.edu.cn 2019-11-13-21-54-55).xml └── workspace.xml ├── Gen_atom.py ├── README.md ├── __pycache__ ├── Gen_atom.cpython-36.pyc ├── analysis.cpython-36.pyc ├── data_preprocessing.cpython-36.pyc ├── model.cpython-36.pyc ├── plot_figure.cpython-36.pyc ├── predict.cpython-36.pyc └── util.cpython-36.pyc ├── analysis.py ├── data ├── descriptor │ ├── 1_species.npy │ ├── 2_species.npy │ ├── 3_species.npy │ ├── cub.npy │ ├── hex.npy │ ├── natoms_l.npy │ ├── natoms_m.npy │ ├── natoms_s.npy │ ├── ort.npy │ └── tet.npy ├── icsd │ ├── pred_tc.npy │ ├── pred_tc_ICSD.txt │ ├── pred_tc_with_info.npy │ └── train_icsd.npy ├── labels.2020.1.29.csv ├── readme.txt ├── resources │ ├── Egap.json │ ├── auid_none_tc.json │ ├── auid_tc.json │ ├── crystal_property.json │ ├── formula.json │ ├── icsd.json │ ├── positions_fractional.npy │ ├── raw_data.npy │ └── tc.txt ├── td.2020.1.29.csv ├── tests │ ├── test_x.npy │ └── test_y.npy └── trains │ ├── train_x.npy │ └── train_y.npy ├── data_preprocessing.py ├── fig ├── contrast3.png └── fig1.eps ├── model.py ├── models ├── ptc.pkl ├── ptc_ab.pkl └── scaler_ptc_ab.pkl ├── plot_figure.py ├── predict.py ├── requirements.txt ├── result ├── accuracy │ ├── accuracy_partial.npy │ ├── accuracy_partial_random_fc.npy │ ├── accuracy_partial_random_krr.npy │ ├── accuracy_partial_random_svr.npy │ ├── 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