Published November 9, 2023
| Version v1
Dataset
Open
Data Set for the Journal Article "Automated Preparation of Nanoscopic Structures: Graph-Based Sequence Analysis, Mismatch Detection, and pH-Consistent Protonation with Uncertainty Estimates"
Authors/Creators
- 1. ETH Zürich, Laboratory of Molecular Physical Science
Description
This repository containes the data generated by ASAP and discussed in the journal article [Csizi, K.-S. and Reiher, M., 2023, arXiv:2307.16344], including Cartesian coordinates of training and test set molecules, and MD trajectories.
Files
Files
(1.0 GB)
| Name | Size | |
|---|---|---|
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md5:090259637e5139707ebaab20b7968d41
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1.0 GB | Download |
Additional details
Related works
- Is supplement to
- arXiv:2307.16344 (arXiv)
- 10.1002/jcc.27276 (DOI)