Nano particle structures

1. 1000HEA_structure.tar.gz

Each folder contains nanoparticles, which are relaxed via BFGS optimizer using pretrained M3GNet calculator.
In each directory, there are several files. The explanation is below:

- POSCAR
initial structure
- CONTCAR
relaxed structure
- bfgs.traj
trajectory file
- bfgs.txt
trajectory log file
- each_atom_energy.csv
atomic_number => atomic number
x,y,z => positions
energy => atom energy

- lse_each_atom_energy.csv
atomic_number => atomic number
x,y,z => positions
energy => atom energy 
ref_energy => reference energy (atom energy in bulk)
lse => lse (energy - ref_energy)

Directory name is like IrPdPtRhRu201_{$serial_No}_energy. $serial_No is from 22 to 1021.


2. 20HEA_structure.tar.gz
Each folder contains nanoparticles, CO, nanoparticles + CO, which are relaxed via BFGS optimizer using pretrained M3GNet calculator.
Files in the directory are the same as the 1000HEA_structure.tar.gz

Directory name is like IrPdPtRhRu201_{$serial_No}_energy. $serial_No is from 2 to 21.

For the non-linear regressions of adsorption energies and the corresponding LSEs in the paper, $serial_No 2, 3, 4, 5, 6, and 7 are used for the training dataset, while the remaining entries are used for the test dataset.

3. mono_nanoparticle_structure.tar.gz
Each folder contains nanoparticles, CO and nanoparticles + CO, which are relaxed via BFGS optimizer using pretrained M3GNet calculator.
The variety of metal is Ir, Pd, Pt, Rh, Ru. 
The size of nanoparticle is 38, 79, 116, 201.
Files in the directory are the same as the 1000HEA_structure.tar.gz

4. DFT_results.tar.gz
The results include DFT calculations performed using VASP at the PBE level with a 400 eV cutoff energy.The data is prepared in two directories: HEA and Mono .In the Mono directory, the results of DFT calculations are stored with the same structure as in mono_nanoparticle_structure.tar.gz.Within the HEA directory, there are three subdirectories: CO, IrPdPtRhRu201, and CO_on_IrPdPtRhRu201. The CO directory contains DFT calculations of the isolated CO molecule. The IrPdPtRhRu201 directory includes subdirectories labeled with $serial_No, similar to 20HEA_structure.tar.gz, each containing the results of DFT calculations for HEA nanoparticles. The CO_on_IrPdPtRhRu201 directory contains the results of DFT calculations for CO molecule adsorption on a total of 19 sites on one of the (111) plane of the HEA nanoparticle of $serial_No = 2

5. gcn.zip
Generalized Coordination Number (GCN) descriptors for monometallic NPs and HEA NPs are in this folder, corresponding to the LSE.
This folder contains csv files. The main values in csv files are below.

lse => lse (energy - ref_energy)
gcn => gcn
ads_e => adsorption energy

6. HEA146.zip
Information of a regular octahedron HEA NP of 146 atoms are in this folder. The contents are the same as 1000HEA_structure.tar.gz.

7. HEA147.zip
Information of an icosahedron HEA NP of 147 atoms structures are in this folder.  The content are the same as 1000HEA_structure.tar.gz.