Datasets:
Formats:
csv
Languages:
English
Size:
10K - 100K
Tags:
xanes
x-ray-absorption-spectroscopy
materials-science
chemistry
structure-property-prediction
scientific-machine-learning
License:
Use main branches for code, data and checkpoint downloads
Browse files
README.md
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@@ -64,13 +64,13 @@ The main benchmark contains **54,744 computed spectra** and **12 site-specific d
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<a id="release"></a>
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## 📦
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| Dataset
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| --- | --- | --- |
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Model checkpoints and configurations are distributed separately
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<a id="repository-contents"></a>
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```bash
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python -m pip install -U huggingface_hub
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hf download zsysuyang/XAS_SPT --repo-type dataset \
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--revision
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```
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### Load a computed table
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spectra = load_dataset(
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"zsysuyang/XAS_SPT",
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"computed_non_oxygen",
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revision="
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split="full",
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)
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```
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title = {SPT XANES Dataset},
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year = {2026},
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howpublished = {Hugging Face},
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note = {Release 2026-10-25},
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url = {https://huggingface.co/datasets/zsysuyang/XAS_SPT}
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}
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```
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<a id="release"></a>
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## 📦 Data access
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| Dataset branch | Companion code | Contents |
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| --- | --- | --- |
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| `main` | [SPT `main`](https://github.com/zsy-suyang/SPT) | Benchmark tables, application inputs and sources, Li–Co–O coordinates and site mapping, transfer data, fixed partitions and reference predictions |
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Model checkpoints and configurations are distributed separately on the `main` branch of the [SPT model repository](https://huggingface.co/zsysuyang/XAS_SPT). This dataset can be downloaded and inspected independently of the weights.
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<a id="repository-contents"></a>
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```bash
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python -m pip install -U huggingface_hub
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hf download zsysuyang/XAS_SPT --repo-type dataset \
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--revision main --local-dir spt-data
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```
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### Load a computed table
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spectra = load_dataset(
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"zsysuyang/XAS_SPT",
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"computed_non_oxygen",
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revision="main",
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split="full",
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)
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```
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title = {SPT XANES Dataset},
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year = {2026},
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howpublished = {Hugging Face},
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url = {https://huggingface.co/datasets/zsysuyang/XAS_SPT}
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}
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```
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