General reactive machine learning potentials for CHON elements
收藏DataCite Commons2025-12-20 更新2026-04-25 收录
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https://figshare.com/articles/dataset/General_reactive_machine_learning_potentials_for_CHON_elements/29311196/2
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资源简介：
The data of the article "General reactive machine learning potentials for CHON elements"<br><b>1. </b><code><strong>GDB-10-rxn_irc_path.extxyz</strong></code><b>Description:</b> Test dataset containing <b>7,790 structures</b> sampled from <b>779 elementary reactions</b> in GDB-10 (10 equidistant points per IRC path). Includes energy and force labels computed at the <b>$\omega$</b><b>B97X-D/def2-TZVP</b> level.<b>2. </b><code><strong>GDB-17-rxn_irc_path.extxyz</strong></code><b>Description:</b> Test dataset containing <b>1,740 structures</b> sampled from <b>174 elementary reactions</b> in GDB-17 (10 equidistant points per IRC path). Includes energy and force labels computed at the <b>$\omega$</b><b>B97X-D/def2-TZVP</b> level.<b>3. </b><code><strong>GDB-10-rxn_raw.tar.gz</strong></code><b>Description:</b> Raw xyz files for the <b>779 reactions</b> in the GDB-10-rxn set. Contains optimized geometries for Reactants (R), Products (P), and Transition States (TS), along with the full Intrinsic Reaction Coordinate (IRC) trajectories.<b>4. </b><code><strong>GDB-17-rxn_raw.tar.gz</strong></code><b>Description:</b> Raw xyz files for the <b>174 reactions</b> in the GDB-17-rxn set. Contains optimized geometries for Reactants (R), Products (P), and Transition States (TS), along with the full Intrinsic Reaction Coordinate (IRC) trajectories.
提供机构：
figshare
创建时间：
2025-12-20
