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How to prepare other training dataset #23

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qingmo-nscc-gz opened this issue Dec 27, 2022 · 0 comments
Closed

How to prepare other training dataset #23

qingmo-nscc-gz opened this issue Dec 27, 2022 · 0 comments

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@qingmo-nscc-gz
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As the author shows, we can use a dataset of small structures to predict large-scale material systems. But I felt confused about the "appropriate dataset of small structures".

  1. How many small structures in the dataset?
  2. The author gave us a Bi36 dataset to predict Bi244, why do you use Bi36, instead of Bi16, Bi4?
  3. What does "have close chemical bonding environment" mean, the same spacegroup?
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