Published November 26, 2024
| Version v1
Dataset
Open
Data accompanying publication: "General Chemically Intuitive Atom-Level DFT Descriptors for Machine Learning Approaches to Reaction Condition Prediction"
Authors/Creators
-
1.
Massachusetts Institute of Technology
Description
Embeddings and raw files to complement the paper "General Chemically Intuitive Atom-Level DFT Descriptors for Machine Learning Approaches to Reaction Condition Prediction". The embeddings should be all the data needed for full reproducibility of the results published. The GitHub repo GeneralDFT (https://github.com/moleculebits/GeneralDFT) contains the python scripts required to make use of the data, along with some basic plotting functionalities.
Files
readme.txt
Files
(28.7 GB)
| Name | Size | Download all |
|---|---|---|
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md5:3f3f8e405b961a8aeaf6a5779b6b01f0
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12.0 GB | Download |
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md5:d0165c9bd51c2f14a3ac7261762a1cfa
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4.2 GB | Download |
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md5:416e4d32ff58df12c4f399a106a5171d
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4.0 GB | Download |
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md5:fed4204e04baa94c161e9bf097bdac5a
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3.9 GB | Download |
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md5:57743331fe960953c56e52477ff94b55
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4.6 GB | Download |
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md5:d0a44164c24a08a1bd485537ffb6a1a0
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954 Bytes | Preview Download |
Additional details
Dates
- Updated
-
2024-11-26date of complementary data upload
Software
- Repository URL
- https://github.com/moleculebits/GeneralDFT
- Programming language
- Python
- Development Status
- Inactive