Dataset
Massive_Atomic_Diversity_MAD_bench_mptrj
Species content of dataset
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Name :
Massive_Atomic_Diversity_MAD_bench_mptrj
Extended ID :
ColabFit ID :
Files :
Description :
The MAD benchmark dataset, containing a selection of MAD test, MPtrj, Alexandria, SPICE, MD22 and OC2020 datasets, computed with MPtrj 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.
Authors :
Arslan Mazitov, Sofiia Chorna, Guillaume Fraux, Marnik Bercx, Giovanni Pizzi, Sandip De, Michele Ceriotti
DOI :
10.60732/30653c33
https://commons.datacite.org/doi.org/10.60732/30653c33
https://doi.datacite.org/dois/10.60732%2F30653c33
https://doi.org/10.60732/30653c33
Cite as: Mazitov, A., Chorna, S., Fraux, G., Bercx, M., Pizzi, G., De, S., and Ceriotti, M. "Massive Atomic Diversity MAD bench mptrj." ColabFit, 2025. https://doi.org/10.60732/30653c33.
For other citation formats, see the DataCite Fabrica page for this dataset.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
2,114
Num. Atoms :
58,755
Downloads :
14
Calculated Property Types :
atomic_forces
cauchy_stress
energy
Elements :
Ag (0.53%)
Al (1.26%)
As (0.45%)
Au (0.46%)
B (0.6%)
Ba (0.36%)
Be (0.11%)
Bi (0.22%)
Br (0.56%)
C (30.49%)
Ca (0.82%)
Cd (0.5%)
Ce (0.16%)
Cl (0.89%)
Co (0.54%)
Cr (0.21%)
Cs (0.25%)
Cu (0.7%)
Dy (0.29%)
Er (0.35%)
Eu (0.05%)
F (1.21%)
Fe (0.55%)
Ga (0.78%)
Gd (0.03%)
Ge (0.51%)
H (18.65%)
He (0.0%)
Hf (0.69%)
Hg (0.31%)
Ho (0.27%)
I (0.48%)
In (1.08%)
Ir (0.51%)
K (0.55%)
Kr (0.0%)
La (0.23%)
Li (0.54%)
Lu (0.11%)
Mg (0.77%)
Mn (0.4%)
Mo (0.21%)
N (4.86%)
Na (0.64%)
Nb (0.28%)
Nd (0.2%)
Ni (0.67%)
Np (0.02%)
O (8.83%)
Os (0.25%)
P (0.93%)
Pb (0.31%)
Pd (0.86%)
Pm (0.04%)
Pr (0.23%)
Pt (0.68%)
Pu (0.0%)
Rb (0.2%)
Re (0.35%)
Rh (0.77%)
Ru (0.58%)
S (1.67%)
Sb (0.77%)
Sc (0.37%)
Se (1.05%)
Si (0.89%)
Sm (0.2%)
Sn (0.78%)
Sr (0.72%)
Ta (0.34%)
Tb (0.1%)
Tc (0.16%)
Te (0.59%)
Th (0.01%)
Ti (0.81%)
Tl (0.49%)
Tm (0.22%)
U (0.02%)
V (0.39%)
W (0.09%)
Xe (0.01%)
Y (0.62%)
Yb (0.14%)
Zn (0.7%)
Zr (0.47%)
Methods :
DFT-PBEsol
Software :
VASP
Publication Link :
Data Source Link :
Configuration Sets by Name :
Configuration Sets by ID :
Name: Massive_Atomic_Diversity_MAD_bench_mptrj
Extended ID: Massive_Atomic_Diversity_MAD_bench_mptrj__Mazitov-Chorna-Fraux-Bercx-Pizzi-De-Ceriotti__DS_x44bl0q0dyxr_0
Description: The MAD benchmark dataset, containing a selection of MAD test, MPtrj, Alexandria, SPICE, MD22 and OC2020 datasets, computed with MPtrj 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.
Authors:
Arslan Mazitov
Sofiia Chorna
Guillaume Fraux
Marnik Bercx
Giovanni Pizzi
Sandip De
Michele Ceriotti
DOI: 10.60732/30653c33
Calculated Property Types:
atomic_forces
cauchy_stress
energy
Elements:
Ag (0.53%)
Al (1.26%)
As (0.45%)
Au (0.46%)
B (0.6%)
Ba (0.36%)
Be (0.11%)
Bi (0.22%)
Br (0.56%)
C (30.49%)
Ca (0.82%)
Cd (0.5%)
Ce (0.16%)
Cl (0.89%)
Co (0.54%)
Cr (0.21%)
Cs (0.25%)
Cu (0.7%)
Dy (0.29%)
Er (0.35%)
Eu (0.05%)
F (1.21%)
Fe (0.55%)
Ga (0.78%)
Gd (0.03%)
Ge (0.51%)
H (18.65%)
He (0.0%)
Hf (0.69%)
Hg (0.31%)
Ho (0.27%)
I (0.48%)
In (1.08%)
Ir (0.51%)
K (0.55%)
Kr (0.0%)
La (0.23%)
Li (0.54%)
Lu (0.11%)
Mg (0.77%)
Mn (0.4%)
Mo (0.21%)
N (4.86%)
Na (0.64%)
Nb (0.28%)
Nd (0.2%)
Ni (0.67%)
Np (0.02%)
O (8.83%)
Os (0.25%)
P (0.93%)
Pb (0.31%)
Pd (0.86%)
Pm (0.04%)
Pr (0.23%)
Pt (0.68%)
Pu (0.0%)
Rb (0.2%)
Re (0.35%)
Rh (0.77%)
Ru (0.58%)
S (1.67%)
Sb (0.77%)
Sc (0.37%)
Se (1.05%)
Si (0.89%)
Sm (0.2%)
Sn (0.78%)
Sr (0.72%)
Ta (0.34%)
Tb (0.1%)
Tc (0.16%)
Te (0.59%)
Th (0.01%)
Ti (0.81%)
Tl (0.49%)
Tm (0.22%)
U (0.02%)
V (0.39%)
W (0.09%)
Xe (0.01%)
Y (0.62%)
Yb (0.14%)
Zn (0.7%)
Zr (0.47%)
Methods:
DFT-PBEsol
Software:
VASP
Number of Configurations: 2,114
Number of Atoms: 58,755
Publication Link: https://doi.org/10.48550/arXiv.2506.19674
Data Source Link: https://doi.org/10.24435/materialscloud:vd-e8
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