MAD Massive Atomic Diversity -- ColabFit
Collection
Datasets from Massive Atomic Diversity in ColabFit format
•
5 items
•
Updated
property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1146852875851241500691308
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| 2025-08-05T13:36:57
|
DS_dc4lwyrm55p4_0
| 1
|
VASP
|
DFT-PBEsol
| -90.094181
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CO_1250617111470603644583519
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[
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C3H9NO2S2
|
C3H9NO2S2
|
A9B3C2D2E
|
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data/MD/7214/MD_1023391751706366880377214.json
| null |
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{"basis_set": "def2TZVPP", "dataset": "MAD", "input": {"charge-density-cutoff": "1320 Ry", "plane-wave-cutoff": "110 Ry"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "subset": "molecules", "hash": "10233917517063668803772144704669905248534848599427493640075450931032845389990117361561474917016402208509113062201953715941727010187276529398584419868563593", "id": "MD_1023391751706366880377214"}
|
PO_1275050492001429769167442
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| 2025-08-05T13:36:57
|
DS_dc4lwyrm55p4_0
| 1
|
VASP
|
DFT-PBEsol
| -112.532054
|
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] | null | null | null | null | null | null | null | 0.663349
| 0.308595
| null |
CO_7670774754063242650030026
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[
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C4H8N4O2
|
C2H4N2O
|
A4B2C2D
|
[
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| 4
| 3
|
[
1,
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[
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] | null |
data/MD/7214/MD_1023391751706366880377214.json
| null |
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| null |
{"basis_set": "def2TZVPP", "dataset": "MAD", "input": {"charge-density-cutoff": "1320 Ry", "plane-wave-cutoff": "110 Ry"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "subset": "molecules", "hash": "10233917517063668803772144704669905248534848599427493640075450931032845389990117361561474917016402208509113062201953715941727010187276529398584419868563593", "id": "MD_1023391751706366880377214"}
|
PO_8397144472886874072690345
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| 2025-08-05T13:36:57
|
DS_dc4lwyrm55p4_0
| 1
|
VASP
|
DFT-PBEsol
| -87.538089
|
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] | null | null | null | null | null | null | null | 0.601171
| 0.233219
| null |
CO_6281060528661830874445437
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|
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[
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C3H7N3S2
|
C3H7N3S2
|
A7B3C3D2
|
[
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| 4
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[
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data/MD/7214/MD_1023391751706366880377214.json
| null |
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| null |
{"basis_set": "def2TZVPP", "dataset": "MAD", "input": {"charge-density-cutoff": "1320 Ry", "plane-wave-cutoff": "110 Ry"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "subset": "molecules", "hash": "10233917517063668803772144704669905248534848599427493640075450931032845389990117361561474917016402208509113062201953715941727010187276529398584419868563593", "id": "MD_1023391751706366880377214"}
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PO_9065466262115258170280566
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| 2025-08-05T13:36:57
|
DS_dc4lwyrm55p4_0
| 1
|
VASP
|
DFT-PBEsol
| -72.436117
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CO_6534953997590525495417173
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[
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true
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C5H5N
|
C5H5N
|
A5B5C
|
[
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[
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[
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| 3
| 3
|
[
1,
1,
1
] |
[
"Massive_Atomic_Diversity_MAD_mad-bench-mad-settings__index_3"
] | null |
data/MD/7214/MD_1023391751706366880377214.json
| null |
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| null |
{"basis_set": "def2TZVPP", "dataset": "MAD", "input": {"charge-density-cutoff": "1320 Ry", "plane-wave-cutoff": "110 Ry"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "subset": "molecules", "hash": "10233917517063668803772144704669905248534848599427493640075450931032845389990117361561474917016402208509113062201953715941727010187276529398584419868563593", "id": "MD_1023391751706366880377214"}
|
PO_1133352360827334990591286
|
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| 2025-08-05T13:36:57
|
DS_dc4lwyrm55p4_0
| 1
|
VASP
|
DFT-PBEsol
| -234.839715
|
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DS_dc4lwyrm55p4_0
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DS_dc4lwyrm55p4_0
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DS_dc4lwyrm55p4_0
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DS_dc4lwyrm55p4_0
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| 2025-08-05T13:36:57
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DS_dc4lwyrm55p4_0
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DS_dc4lwyrm55p4_0
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DS_dc4lwyrm55p4_0
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DS_dc4lwyrm55p4_0
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VASP
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DS_dc4lwyrm55p4_0
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DS_dc4lwyrm55p4_0
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C6H11N3S
|
C6H11N3S
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A11B6C3D
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DS_dc4lwyrm55p4_0
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VASP
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H2O
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A2B
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DS_dc4lwyrm55p4_0
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VASP
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H2O
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A2B
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End of preview. Expand
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Cite this dataset
Mazitov, A., Chorna, S., Fraux, G., Bercx, M., Pizzi, G., De, S., and Ceriotti, M. Massive Atomic Diversity MAD bench mad. ColabFit, 2025. https://doi.org/10.60732/b1f21e20
Cite this dataset
Mazitov, A., Chorna, S., Fraux, G., Bercx, M., Pizzi, G., De, S., and Ceriotti, M. Massive Atomic Diversity MAD bench mad. ColabFit, 2025. https://doi.org/10.60732/b1f21e20This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
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Dataset Name
Massive Atomic Diversity MAD bench mad
Description
The MAD benchmark dataset, containing a selection of MAD test, MPtrj, Alexandria, SPICE, MD22 and OC2020 datasets, computed with MAD DFT settings. Part of the MAD (Massive Atomic Diversity) dataset family. From the creators: Starting from relatively small sets of stable structures, the dataset is built to contain “massive atomic diversity” (MAD) by aggressively distorting these configurations, with near-complete disregard for the stability of the resulting configurations. The electronic structure details, on the other hand, are chosen to maximize consistency rather than to obtain the most accurate prediction fora given structure, or to minimize computational effort. The MAD dataset we present here, despite containing fewer than 100k structures, has already been shown to enable training universal interatomic potentials that are competitive with models trained on traditional datasets with two to three orders of magnitude more structures.
Dataset authors
Arslan Mazitov, Sofiia Chorna, Guillaume Fraux, Marnik Bercx, Giovanni Pizzi, Sandip De, Michele Ceriotti
Publication
https://doi.org/10.48550/arXiv.2506.19674
Original data link
https://doi.org/10.24435/materialscloud:vd-e8
License
CC-BY-4.0
Number of unique molecular configurations
1884
Number of atoms
44748
Elements included
Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, H, He, Hf, Hg, Ho, I, In, Ir, K, Kr, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ni, O, Os, P, Pb, Pd, Pm, Pr, Pt, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Ti, Tl, Tm, V, W, Xe, Y, Yb, Zn, Zr
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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Number of rows:
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