dataset for DPχ

The original data for each figures

fig.01b.tar.gz

The raw data corresponding to Fig. 1b in the paper, which compares the values of χ and χ+μ obtained directly from Bader-basin centroids (BCs) and from DFT.

fig.03.tar.gz  

For the structures corresponding to Fig. 3a, b, c, e, f, the following files are provided:

00.dft_locpot: plane-averaged local potential from DFT,

01.dft_fs_bcxyz: Bader-basin centroids predicted by DFT,

01.dft_pot: electrode and water potential potential computed from the DFT BCs,

02.lmp_fs_bcxyz: Bader-basin centroids predicted by DPχ,

02.lmp_pot: electrode and water potential computed from the DPχ based Bader-basin centroids.

For Fig.3d, d.full_pot provides the comparison of five complete full-potential profiles.

fig.04.tar.gz  

Datasets a, b, and c_d correspond to the data shown in Fig. 4a–d of the main text.

a contains the trajectory set used to compute the barrier via the slow-growth method.

b provides the electrode potential simulation results for Pt(111) from four referenced studies (also shown in Fig. S7).

c_d includes the structures used for VDOS calculations.

fig.05.7z.001-005  

The three folders correspond to Volmer reaction trajectories for three different system sizes. Each folder contains results for: 01.before.lammpstrj (before the reaction), 02.reaction.lammpstrj (during the reaction), and 03.after.lammpstrj (after the reaction). Their respective dump frequencies are 30 fs, 10 fs, and 30 fs. The mapping of atomic IDs to element types is provided in uniq_element_list.

structures_used_in_training.tar.gz

Each folder contains an atoms_all.xyz file covering the structures used for benchmarking in this work. Note that folders named like pt-h-w include both H*-covered and H*-free structures. Also note that the H₂ structures shown in Fig. 6 are not included here.