├── .github └── workflows │ ├── link-check-config.json │ ├── link-check.yml │ ├── publish.yml │ └── test.yml ├── .gitignore ├── .pre-commit-config.yaml ├── CONTRIBUTING.md ├── LICENSE ├── README.md ├── aviary ├── __init__.py ├── cgcnn │ ├── __init__.py │ ├── data.py │ └── model.py ├── core.py ├── data.py ├── embeddings │ ├── element │ │ ├── README.md │ │ ├── cgcnn92.json │ │ ├── matscholar200.json │ │ ├── megnet16.json │ │ └── onehot112.json │ └── wyckoff │ │ ├── README.md │ │ └── bra-alg-off.json ├── losses.py ├── networks.py ├── predict.py ├── roost │ ├── __init__.py │ ├── data.py │ └── model.py ├── scatter.py ├── segments.py ├── utils.py ├── wren │ ├── __init__.py │ ├── data.py │ ├── model.py │ └── utils.py └── wrenformer │ ├── __init__.py │ ├── data.py │ └── model.py ├── citation.cff ├── examples ├── cgcnn-example.py ├── inputs │ ├── examples.csv │ ├── examples.json │ ├── poscar_to_df.py │ └── raw │ │ ├── 00021364446a637881257fd9ee912a422a6b1753.poscar │ │ ├── 000866a75fbc0a305808c11c58342bb973c3cad5.poscar │ │ ├── 000fe0f2a4730347df688bd0d3c75f4494a28dca.poscar │ │ ├── 0019407b910a29730999dab65491b4e50624c219.poscar │ │ ├── 001a938f944fa33e899b81e3d0a909876587e7b0.poscar │ │ ├── 00237cf70206a5de77e5154ea72633514cdd4445.poscar │ │ ├── 0039f3c461ce4a2cbf4c48b09bfc3c6b13a5c769.poscar │ │ ├── 004c70f544dca7f8e1c74c6c4ff87a1e355e7cd5.poscar │ │ ├── 0059fd6dd1d17138c42bb5430fa0bc074053f0de.poscar │ │ ├── 006047d5cfe39157f2904d2533bad74b2ddd3170.poscar │ │ ├── 0060794138df3ba93c68007949b0a72d19cb4c62.poscar │ │ ├── 006197ce31efdef23c82f0f6cec08ac0b0febdce.poscar │ │ ├── 0069751a4ba575438917a8b4e5a565b686388f6e.poscar │ │ ├── 006a8e78e4bb5c1570bf70b47b24c0b855a5b5b5.poscar │ │ ├── 0079b9e3ab0e210ea4afe037a9faee8cd6577922.poscar │ │ ├── 009ee0451531276f598976f46848fe7d590262ca.poscar │ │ ├── 00a3259f00f8a9aa503caae2045970d2f7b22e13.poscar │ │ ├── 00a8d0f6f55191596770605314ff347995a3540d.poscar │ │ ├── 00af9b9350147b8c20498eb9cd65b63a3132c741.poscar │ │ ├── 00bada6787af6463447a1460da0c031d51494b60.poscar │ │ ├── 00bbba1d86168727008d4c1542b39d45d93d693c.poscar │ │ ├── 00cca7ad273875ba80f1d437af797b6a01cc6ebd.poscar │ │ ├── 00ceac1a8da8e554218a84def07e5a6da9f106f3.poscar │ │ ├── 00ecadb66a8baab030675a817d2ee15f0002a4dc.poscar │ │ ├── 00fa7d75b7b2e1442df0a68071210c8d64b93ebe.poscar │ │ ├── 0a0ae9c18de23e72bb764e10ef542de693321542.poscar │ │ ├── 0a10bbf9e7cd3d8da2469f15e06ceca7d8d2af5d.poscar │ │ ├── 0a130b596d1ce7bfe317d9e546bbeacc703fef65.poscar │ │ ├── 0a2c3a235656a97d76f731b269982f92de9b37fd.poscar │ │ ├── 0a2c4708d3c853ea3c4b8630027afe9b788ee2ce.poscar │ │ ├── 0a2e1f340255f62a617974d778714e5fdd28a007.poscar │ │ ├── 0a3eb2074380f4abdec94d4a6171a099c9ecb30a.poscar │ │ ├── 0a458b5f2eeebeb0e4e55e1d1a17988ec87b7123.poscar │ │ ├── 0a4a721fb8f0996350edd4fb224d89ce213f7f93.poscar │ │ ├── 0a58ef8a37185d8abcbd6e1bad7eaf7e3d3d6016.poscar │ │ ├── 0a5af69c21e6c2d9b004c2f51939790b10b19814.poscar │ │ ├── 0a646e174268b493bd67f58fdf52fead02f74a96.poscar │ │ ├── 0a74297fb11027ba2a958da5ee31980b8876e1d4.poscar │ │ ├── 0a946dc02260d0d4b36ef2087e60b415a5fff800.poscar │ │ ├── 0ab8cc7e5cc3d48fcc786f9060da5a8882374f44.poscar │ │ ├── 0ab8ebf80d94a1ba826857a9e81cea8c7124d86e.poscar │ │ ├── 0abac62147275aa8199465764751eaa67c94d16c.poscar │ │ ├── 0abb6669aa25624d8371765c5afa6b80ae20f30b.poscar │ │ ├── 0ac3201405a380e382377a71216b33cde892b161.poscar │ │ ├── 0ac7f92ee7225e47dbdc25f6d60a10b116b0813b.poscar │ │ ├── 0ac8a65af75e8223b07dcd98c6958db7af6504cf.poscar │ │ ├── 0ad3ae37a9fb7eab9189ff1cb384b9d2dd26bbf9.poscar │ │ ├── 0ad7c1ba7ec6a37cae0523bbd1c2a75f2d56a3f2.poscar │ │ ├── 0ad7d4c22ba4414fbe161f27f42c112c6cb83b29.poscar │ │ ├── 0ad8980cb8eb0693647f411732b2165b6a0fce0e.poscar │ │ ├── 0adeaf7a9c16772b66815cce19917ef0460affe8.poscar │ │ ├── 0c0b4fd84c8f4e075436d7ec34bfb3fad5e610be.poscar │ │ ├── 0c13902f8200732555ad1603e954a726d4d24d85.poscar │ │ ├── 0c27147781fc9c64cbcf45acc1575a0bf8070841.poscar │ │ ├── 0c2fc1da358bcddfb4baf41b5dfd7285a13b766a.poscar │ │ ├── 0c429f98b79c9522a11d51fbfae484004f899422.poscar │ │ ├── 0c450e6f9c256e33ef452c98dd20917fb6484317.poscar │ │ ├── 0c5264c980964b88ae8a7c2c18d5a61daff481b1.poscar │ │ ├── 0c5e41fdc8fba8e90b48cbe4752dc2c4a2805f21.poscar │ │ ├── 0c5ef0e6b20d6e34ae388d640797f032a15df918.poscar │ │ ├── 0c5ffa8e2b3126eba02901c37b31e8faf3b5377c.poscar │ │ ├── 0c710ee221d7567cc0f1a06fba8231ae8261a181.poscar │ │ ├── 0c7147c05a270b9b2744576b0bfb69c8391ee1e4.poscar │ │ ├── 0c882a0621189d18ff1350e3bed4114868663acf.poscar │ │ ├── 0c9c74b6f48facd507c4e41d9df797a2017634e7.poscar │ │ ├── 0c9cbed1e5d755a9666db36f742004c14bf780bd.poscar │ │ ├── 0c9cf664171d7e10527033cda1551694141207ed.poscar │ │ ├── 0cd142efcf69ba63dc62760ecd72fb4f1e930115.poscar │ │ ├── 0cd1f1670176b03cc3d61935d9a6882c9508e33a.poscar │ │ ├── 0fd347fb29c23cad30d42852d7aa4ed906102b8a.poscar │ │ ├── 6f7d6a970fde2a4243091aba720fc14ceec2854b.poscar │ │ ├── b3603cef0816d0e115adeafa4eee65c056dc7a26.poscar │ │ ├── b428ccf0f8cd5488a3af5d72b74e117dc71aa575.poscar │ │ └── c07b988125b3a0adc329b2449eeaac24c9e7def8.poscar ├── matbench_example │ ├── make_plots.py │ ├── plotting_functions.py │ ├── prepare_matbench_datasets.py │ ├── readme.md │ ├── train_wrenformer.py │ ├── trainer.py │ └── utils.py ├── notebooks │ ├── Roost.ipynb │ ├── Wren.ipynb │ └── Wrenformer.ipynb ├── roost-example.py ├── wren-example.py └── wrenformer-example.py ├── pyproject.toml └── tests ├── __init__.py ├── conftest.py ├── data └── matbench_phonons.json.gz ├── test_cgcnn.py ├── test_core.py ├── test_package.py ├── test_print_metrics.py ├── test_roost.py ├── test_utils.py ├── test_wren.py ├── test_wrenformer.py └── wren └── test_utils.py /.github/workflows/link-check-config.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/CompRhys/aviary/HEAD/.github/workflows/link-check-config.json 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