Mahpe/polyanion-sodium-cathode-dft

Polyanion Sodium-Ion Cathode Materials (DFT)

298,144 VASP structures for four polyanion Na-ion cathode families — olivine, maricite, silicate, and alluaudite — with transition metals Fe, Mn, Co, Ni.

Published in Scientific Data (2025) · Zenodo archive

Total structures	298,144
With Bader charges	113,532
Format	Extended XYZ (ASE-compatible)
Method	VASP 6.4, PBE+U
MD temperature	1000 K
Repository size	~2.6 GB (28 files)

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Quick start

1. Download one file (no account needed):

curl -L -O "https://huggingface.co/datasets/Mahpe/polyanion-sodium-cathode-dft/resolve/main/polyanion_cathode_dataset/NaMPO4_olivine_single_optimization.xyz"

2. Read structures with ASE:

from ase.io import read

atoms_list = read("NaMPO4_olivine_single_optimization.xyz", index=":")
for atoms in atoms_list:
    energy = atoms.get_potential_energy()
    forces = atoms.get_forces()
    magmoms = atoms.get_array("magmoms")
    if "bader_charge" in atoms.arrays:
        charges = atoms.get_array("bader_charge")

3. Browse or download more → see Download below, or open the Files tab.

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What's in the dataset

Cathode families

Material	Unit cell	Supercell (MD)
NaTMPO₄ (olivine)	28 atoms	1×2×2
NaTMPO₄ (maricite)	28 atoms	1×2×2
Na₂TMSiO₄ (silicate)	32 atoms	1×2×2
Na₂.₅₆TM₁.₇₂(SO₄)₃ (alluaudite)	77 atoms	1×1×2

Properties per structure

Energy (eV) · forces (eV/Å) · stress (GPa) · magnetic moments (μB) · Bader charges (e, on optimized & MD structures)

Sampling methods

Method	Description
Structure optimization	Lowest-energy configurations
AIMD	Ab initio MD at 1000 K
ML-driven MD	CURATOR + PaiNN active learning at 1000 K
Ionic steps	Optimization trajectories without Bader charges

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File guide

Data is split into 28 separate XYZ files — download only what you need.

Folders

Folder	Structures	Bader charges
polyanion_cathode_dataset/	113,532	Yes
polyanion_cathode_dataset_with_optimization_steps/	298,144 (incl. ionic steps)	On final frames only
overview.txt	—	Structure counts per file

Naming convention

{MaterialPrefix}_{sampling_type}.xyz

Filename contains	Content
_single_optimization	Single-TM, optimized structures
_single_AIMD	Single-TM, AIMD trajectories
_single_MD_sampling	Single-TM, ML-driven MD
_multiple_optimization	Multiple-TM, optimized structures
_single_total	All single-TM data combined (opt + AIMD + ML)
_single_structural_optimization	Single-TM ionic steps (no Bader)
_multiple_structural_optimization	Multiple-TM ionic steps (no Bader)

Prefix	Material
NaMPO4_olivine_	NaTMPO₄ olivine
NaMPO4_maricite_	NaTMPO₄ maricite
Na2MSiO4_silicate_	Na₂TMSiO₄
Na2M2SO4_alluadite_	Na₂.₅₆TM₁.₇₂(SO₄)₃

Full file list (click to expand)

polyanion_cathode_dataset/ (with Bader charges)

File	Material
NaMPO4_olivine_single_optimization.xyz	Olivine
NaMPO4_olivine_single_AIMD.xyz	Olivine
NaMPO4_olivine_single_MD_sampling.xyz	Olivine
NaMPO4_olivine_single_total.xyz	Olivine (combined)
NaMPO4_olivine_multiple_optimization.xyz	Olivine
NaMPO4_maricite_single_optimization.xyz	Maricite
NaMPO4_maricite_single_AIMD.xyz	Maricite
NaMPO4_maricite_single_MD_sampling.xyz	Maricite
NaMPO4_maricite_single_total.xyz	Maricite (combined)
NaMPO4_maricite_multiple_optimization.xyz	Maricite
Na2MSiO4_silicate_single_optimization.xyz	Silicate
Na2MSiO4_silicate_single_AIMD.xyz	Silicate
Na2MSiO4_silicate_single_MD_sampling.xyz	Silicate
Na2MSiO4_silicate_single_total.xyz	Silicate (combined)
Na2MSiO4_silicate_multiple_optimization.xyz	Silicate
Na2M2SO4_alluadite_single_optimization.xyz	Alluaudite
Na2M2SO4_alluadite_single_AIMD.xyz	Alluaudite
Na2M2SO4_alluadite_single_MD_sampling.xyz	Alluaudite
Na2M2SO4_alluadite_single_total.xyz	Alluaudite (combined)
Na2M2SO4_alluadite_multiple_optimization.xyz	Alluaudite

polyanion_cathode_dataset_with_optimization_steps/ (incl. ionic steps)

File	Material
NaMPO4_olivine_single_structural_optimization.xyz	Olivine
NaMPO4_olivine_multiple_structural_optimization.xyz	Olivine
NaMPO4_maricite_single_structural_optimization.xyz	Maricite
NaMPO4_maricite_multiple_structural_optimization.xyz	Maricite
Na2MSiO4_silicate_single_structural_optimization.xyz	Silicate
Na2MSiO4_silicate_multiple_structural_optimization.xyz	Silicate
Na2M2SO4_alluadite_single_structural_optimization.xyz	Alluaudite
Na2M2SO4_alluadite_multiple_structural_optimization.xyz	Alluaudite

Combined.xyz is not included. Skip *_single_total.xyz if you already download the three split single-TM files.

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Download

Base URL (replace <path> with any file above):

https://huggingface.co/datasets/Mahpe/polyanion-sodium-cathode-dft/resolve/main/<path>

One file

curl -L -O "https://huggingface.co/datasets/Mahpe/polyanion-sodium-cathode-dft/resolve/main/overview.txt"

Invoke-WebRequest -Uri "https://huggingface.co/datasets/Mahpe/polyanion-sodium-cathode-dft/resolve/main/overview.txt" -OutFile overview.txt

Several files (Python)

pip install huggingface_hub

from huggingface_hub import hf_hub_download

REPO = "Mahpe/polyanion-sodium-cathode-dft"

for filename in [
    "overview.txt",
    "polyanion_cathode_dataset/NaMPO4_olivine_single_AIMD.xyz",
]:
    print(hf_hub_download(repo_id=REPO, repo_type="dataset", filename=filename))

One folder (Git sparse checkout)

git lfs install
git clone --depth 1 --filter=blob:none --sparse \
  https://huggingface.co/datasets/Mahpe/polyanion-sodium-cathode-dft
cd polyanion-sodium-cathode-dft
git sparse-checkout set polyanion_cathode_dataset
git lfs pull

Full dataset (~2.6 GB)

git lfs install
git clone https://huggingface.co/datasets/Mahpe/polyanion-sodium-cathode-dft

from huggingface_hub import snapshot_download

snapshot_download(
    repo_id="Mahpe/polyanion-sodium-cathode-dft",
    repo_type="dataset",
    local_dir="polyanion-sodium-cathode-dft",
)

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Trained MLIPs

Nineteen PaiNN / cPaiNN checkpoints trained on this dataset are published on Hugging Face:

Mahpe/polyanion-pretrained-mlips (~1.0 GB)

Includes PaiNN/cPaiNN ensembles plus fine-tuned CHGNet and MACE-MP-0 foundation models (scratch + fine-tuned), with validation MAE training curves and benchmark figures from AIDi (2026).

git lfs install
git clone https://huggingface.co/Mahpe/polyanion-pretrained-mlips

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Figures & structure counts

Figure 1. Phase space of the dataset — unit cells of (a) Na₂TMSiO₄, (b) Na₂.₅₆TM₁.₇₂(SO₄)₃, (c) NaTMPO₄ olivine, (d) NaTMPO₄ maricite. Scientific Data (2025).

Table 3.2. Single-TM structures (108,267 total) — Opt, AIMD, and ML counts per material.

Table 3.3. Multiple-TM structures (5,265 total).

Table 3.4. Ionic optimization steps without Bader charges (184,612 total).

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Citation

If you use this dataset, please cite:

@article{Petersen2025polyanion,
  title={Dataset exploring the atomic scale structure and ionic dynamics of polyanion sodium cathode materials},
  author={Petersen, Martin Hoffmann and Chang, Jin Hyun and Bhowmik, Arghya and Garc{\'i}a Lastra, Juan Maria},
  journal={Scientific Data},
  volume={12},
  pages={1440},
  year={2025},
  doi={10.1038/s41597-025-05799-8}
}

Links

Resource	URL
Paper	https://www.nature.com/articles/s41597-025-05799-8
Zenodo	https://doi.org/10.11583/DTU.27202446.v5
Generation workflow	https://github.com/dtu-energy/cathode-generation-workflow
Example scripts	https://github.com/dtu-energy/cathode-generation-workflow/tree/main/extract_data