five

Materials Project Time Split Data

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DataCite Commons2025-06-01 更新2024-07-29 收录
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https://figshare.com/articles/dataset/Materials_Project_Time_Split_Data/19991516/4
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资源简介:
Full and dummy snapshots (2022-06-04) of data for <sub>mp-time-split</sub> encoded via <sub>matminer convenience functions</sub> grabbed via the <sub>new Materials Project API</sub>. The dataset is restricted to experimentally verified compounds with no more than 52 sites. No other filtering criteria were applied. The snapshots were developed for <sub>sparks-baird/mp-time-split</sub> as a benchmark dataset for materials generative modeling. Compressed version of the files (.gz) are also available. dtypes ```python from pprint import pprint from matminer.utils.io import load_dataframe_from_json filepath = "insert/path/to/file/here.json" expt_df = load_dataframe_from_json(filepath) pprint(expt_df.iloc[0].apply(type).to_dict()) ``` {'discovery': , 'energy_above_hull': , 'formation_energy_per_atom': , 'material_id': , 'references': , 'structure': , 'theoretical': , 'year': } index/mpids (just the number for the index). Note that `material_id`-s that begin with "mvc-" have the "mvc" dropped and the hyphen (minus sign) is left to distinguish between "mp-" and "mvc-" types while still allowing for sorting. E.g. `mvc-001` -&gt; -1. <br> {146: MPID(mp-146), 925: MPID(mp-925), 1282: MPID(mp-1282), 1335: MPID(mp-1335), 12778: MPID(mp-12778), 2540: MPID(mp-2540), 316: MPID(mp-316), 1395: MPID(mp-1395), 2678: MPID(mp-2678), 1281: MPID(mp-1281), 1251: MPID(mp-1251)}
提供机构:
figshare
创建时间:
2022-06-04
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