├── .gitignore ├── LICENSE ├── README.md ├── __init__.py ├── cmp_ml_aflow_mpds.py ├── crystallographer_mpds_cc_by_40.png ├── data ├── UO2.poscar ├── aflow-ml-cmp │ ├── aflow_mpds_comparison_070219.csv │ ├── aflow_mpds_comparison_070219.ods │ └── test_structures │ │ ├── 10369.poscar │ │ ├── 10502.poscar │ │ ├── 11126.poscar │ │ ├── 11273.poscar │ │ ├── 12093.poscar │ │ ├── 12141.poscar │ │ ├── 12262.poscar │ │ ├── 12567.poscar │ │ ├── 12718.poscar │ │ ├── 12780.poscar │ │ ├── 12943.poscar │ │ ├── 13090.poscar │ │ ├── 13282.poscar │ │ ├── 14486.poscar │ │ ├── 14487.poscar │ │ ├── 16765.poscar │ │ ├── 19557.poscar │ │ ├── 1957.poscar │ │ ├── 2004.poscar │ │ ├── 20069.poscar │ │ ├── 2025.poscar │ │ ├── 2076.poscar │ │ ├── 2083.poscar │ │ ├── 2096.poscar │ │ ├── 2101.poscar │ │ ├── 2103.poscar │ │ ├── 2108.poscar │ │ ├── 2134.poscar │ │ ├── 2168.poscar │ │ ├── 2201.poscar │ │ ├── 22309.poscar │ │ ├── 2246.poscar │ │ ├── 22481.poscar │ │ ├── 2276.poscar │ │ ├── 22946.poscar │ │ ├── 2303.poscar │ │ ├── 23198.poscar │ │ ├── 2397.poscar │ │ ├── 24.poscar │ │ ├── 2456.poscar │ │ ├── 2459.poscar │ │ ├── 2465.poscar │ │ ├── 2468.poscar │ │ ├── 2472.poscar │ │ ├── 2487.poscar │ │ ├── 2516.poscar │ │ ├── 2609.poscar │ │ ├── 2627.poscar │ │ ├── 2712.poscar │ │ ├── 2728.poscar │ │ ├── 2732.poscar │ │ ├── 2750.poscar │ │ ├── 2771.poscar │ │ ├── 2794.poscar │ │ ├── 2835.poscar │ │ ├── 2839.poscar │ │ ├── 28593.poscar │ │ ├── 29985.poscar │ │ ├── 3087.poscar │ │ ├── 3088.poscar │ │ ├── 3114.poscar │ │ ├── 3144.poscar │ │ ├── 3161.poscar │ │ ├── 3179.poscar │ │ ├── 32208.poscar │ │ ├── 3246.poscar │ │ ├── 3335.poscar │ │ ├── 3340.poscar │ │ ├── 3388.poscar │ │ ├── 3509.poscar │ │ ├── 37.poscar │ │ ├── 44.poscar │ │ ├── 47451.poscar │ │ ├── 48.poscar │ │ ├── 50.poscar │ │ ├── 5848.poscar │ │ ├── 5975.poscar │ │ ├── 60.poscar │ │ ├── 62.poscar │ │ ├── 6300.poscar │ │ ├── 6510.poscar │ │ ├── 6864.poscar │ │ ├── 6948.poscar │ │ ├── 7701.poscar │ │ ├── 8954.poscar │ │ ├── 9001.poscar │ │ ├── 95.poscar │ │ └── 9846.poscar ├── gold.cif └── settings.ini.sample ├── miner_conductors_insulators.py ├── model_comparator.py ├── model_compiler.py ├── model_importer.py ├── mpds_ml_labs ├── __init__.py ├── aflowml_client.py ├── app.py ├── cif_utils.py ├── common.py ├── knn_sample.py ├── prediction.py ├── prediction_ranges.py ├── similar_els.py ├── struct_utils.py ├── test_design_client.py ├── test_design_cmd.py ├── test_props_client.py └── test_props_cmd.py ├── requirements.txt ├── setup.py ├── train_regressor.py ├── tune_classifier.py ├── tune_regressor.py └── webassets ├── common.css ├── design.html ├── nouislider.min.js ├── player.html └── props.html /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mpds-io/mpds-ml-labs/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: 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