Published May 14, 2025 | Version 2.1.0
Dataset Open

Data accompanying publication: "General Chemically Intuitive Atom-Level DFT Descriptors for Machine Learning Approaches to Reaction Condition Prediction"

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 (47.2 GB)

Name Size
md5:8b42daeea60842abf854964a4e970b27
20.2 GB Download
md5:783dce2d1842a2b2fd537cde1f0cdbb9
173.8 MB Download
md5:01a6cfe38e6822a9dce436d96bf65163
10.1 GB Download
md5:d0165c9bd51c2f14a3ac7261762a1cfa
4.2 GB Download
md5:416e4d32ff58df12c4f399a106a5171d
4.0 GB Download
md5:fed4204e04baa94c161e9bf097bdac5a
3.9 GB Download
md5:f03fc4e22089e21547bc600f7123843e
4.7 GB Download
md5:60963a7c0fa8c87e79c83eab1cbe6cf2
2.2 kB Preview Download

Additional details

Dates

Updated
2024-11-26
date of complementary data upload
Updated
2025-05-12
date of major update (version 2.0.0)

Software

Repository URL
https://github.com/moleculebits/GeneralDFT
Programming language
Python
Development Status
Active