metadata
dataset_info:
features:
- name: material_id
dtype: string
- name: source
dtype: string
- name: model
dtype: string
- name: condition
struct:
- name: chemical_system
dtype: string
- name: dft_band_gap
dtype: float64
- name: dn
dtype: float64
- name: energy_above_hull
dtype: float64
- name: k_1064
dtype: float64
- name: k_1500
dtype: int64
- name: space_group
dtype: int64
- name: formula
dtype: string
- name: reduced_formula
dtype: string
- name: chemical_system
dtype: string
- name: spacegroup
dtype: string
- name: spacegroup_number
dtype: int64
- name: relaxation_energy_mattersim
dtype: float64
- name: mace_dn
dtype: float64
- name: mace_k_diag_avg
dtype: float64
- name: cluster_id
dtype: int64
- name: unique_elements
list: string
- name: structure_mattersim
dtype: string
- name: energy_above_hull
dtype: float64
- name: is_stable
dtype: bool
- name: is_unique
dtype: bool
- name: is_novel
dtype: bool
- name: S.U.N.
dtype: bool
- name: matches
list: string
- name: self_matches
list: int64
splits:
- name: train
num_bytes: 8336605906
num_examples: 2395638
download_size: 4388333754
dataset_size: 8336605906
configs:
- config_name: default
data_files:
- split: train
path: data/train-*
Combination of xpanceo-team/dn-k-generated and xpanceo-team/dn-k-generated datasets by 27.01.2026.
"energy_above_hull" columns contains unified ehull with build_hull_from_reference_only=True parameter.
The "source" column contains either crystal-diffusers or mattergen, depending on the dataset the row comes from.