Dataset
MatPES-PBE-2025.1
Species content of dataset
Name :
MatPES-PBE-2025.1
Authors :
Aaron D. Kaplan, Runze Liu, Ji Qi, Tsz Wai Ko, Bowen Deng, Janosh Riebesell, Gerbrand Ceder, Kristin A. Persson, Shyue Ping Ong
Description :
MatPES (Materials Potential Energy Surface) is a foundational PES dataset developed collaboratively by the Materials Virtual Lab and Materials Project. The v2025.1 PBE release contains 434,712 structures sampled via the DIRECT method from 300 K NpT molecular dynamics simulations seeded from Materials Project entries. Static DFT calculations were performed using VASP with the PBE functional and MatPESStaticSet convergence settings optimized for energy, force, and stress calculations. There is a companion dataset calculated with the r2SCAN functional (MatPES-R2SCAN-2025.1).
Cite As :
Kaplan, A. D., Liu, R., Qi, J., Ko, T. W., Deng, B., Riebesell, J., Ceder, G., Persson, K. A., and Ong, S. P. "MatPES-PBE-2025.1." ColabFit, 2025. https://doi.org/None.
ColabFit ID :
Extended ID :
Date Added :
2026-04-03
License :
BSD-3-Clause
Downloads :
0
Num. Configurations :
434,668
Num. Atoms :
3,881,535
Calculated Property Types :
atomic_forces
cauchy_stress
energy
Elements :
Ac (0.15%)
Ag (0.57%)
Al (1.17%)
Ar (0.0%)
As (0.66%)
Au (0.6%)
B (1.66%)
Ba (0.96%)
Be (0.43%)
Bi (0.76%)
Br (0.78%)
C (2.27%)
Ca (0.84%)
Cd (0.53%)
Ce (0.51%)
Cl (1.37%)
Co (1.74%)
Cr (1.02%)
Cs (0.54%)
Cu (1.33%)
Dy (0.18%)
Er (0.16%)
Eu (0.32%)
F (3.22%)
Fe (2.63%)
Ga (0.76%)
Gd (0.19%)
Ge (0.94%)
H (2.44%)
He (0.01%)
Hf (0.52%)
Hg (0.47%)
Ho (0.19%)
I (0.76%)
In (0.58%)
Ir (0.48%)
K (0.94%)
Kr (0.0%)
La (0.66%)
Li (2.17%)
Lu (0.2%)
Mg (2.84%)
Mn (1.87%)
Mo (0.75%)
N (5.48%)
Na (0.99%)
Nb (0.74%)
Nd (0.32%)
Ne (0.0%)
Ni (2.03%)
Np (0.3%)
O (23.53%)
Os (0.53%)
P (1.63%)
Pa (0.24%)
Pb (0.51%)
Pd (0.68%)
Pm (0.07%)
Pr (0.28%)
Pt (0.59%)
Pu (0.63%)
Rb (0.6%)
Re (0.59%)
Rh (0.63%)
Ru (0.62%)
S (2.34%)
Sb (1.02%)
Sc (0.45%)
Se (1.28%)
Si (1.79%)
Sm (0.25%)
Sn (0.83%)
Sr (0.96%)
Ta (0.65%)
Tb (0.2%)
Tc (0.33%)
Te (0.9%)
Th (0.34%)
Ti (1.01%)
Tl (0.47%)
Tm (0.13%)
U (0.5%)
V (1.16%)
W (0.82%)
Xe (0.02%)
Y (0.59%)
Yb (0.36%)
Zn (0.8%)
Zr (0.68%)
Methods :
DFT-PBE
Software :
VASP 6.4.x
Publication Link :
Data Source Link :
Spec File :
Configuration Sets by Name :
Configuration Sets by ID :
Name: MatPES-PBE-2025.1
Extended ID: MatPES-PBE-2025.1__Kaplan-Liu-Qi-Ko-Deng-Riebesell-Ceder-Persson-Ong__DS_9xi183g4pavv_0
Description: MatPES (Materials Potential Energy Surface) is a foundational PES dataset developed collaboratively by the Materials Virtual Lab and Materials Project. The v2025.1 PBE release contains 434,712 structures sampled via the DIRECT method from 300 K NpT molecular dynamics simulations seeded from Materials Project entries. Static DFT calculations were performed using VASP with the PBE functional and MatPESStaticSet convergence settings optimized for energy, force, and stress calculations. There is a companion dataset calculated with the r2SCAN functional (MatPES-R2SCAN-2025.1).
Authors:
Aaron D. Kaplan
Runze Liu
Ji Qi
Tsz Wai Ko
Bowen Deng
Janosh Riebesell
Gerbrand Ceder
Kristin A. Persson
Shyue Ping Ong
DOI: None
Calculated Property Types:
atomic_forces
cauchy_stress
energy
Elements:
Ac (0.15%)
Ag (0.57%)
Al (1.17%)
Ar (0.0%)
As (0.66%)
Au (0.6%)
B (1.66%)
Ba (0.96%)
Be (0.43%)
Bi (0.76%)
Br (0.78%)
C (2.27%)
Ca (0.84%)
Cd (0.53%)
Ce (0.51%)
Cl (1.37%)
Co (1.74%)
Cr (1.02%)
Cs (0.54%)
Cu (1.33%)
Dy (0.18%)
Er (0.16%)
Eu (0.32%)
F (3.22%)
Fe (2.63%)
Ga (0.76%)
Gd (0.19%)
Ge (0.94%)
H (2.44%)
He (0.01%)
Hf (0.52%)
Hg (0.47%)
Ho (0.19%)
I (0.76%)
In (0.58%)
Ir (0.48%)
K (0.94%)
Kr (0.0%)
La (0.66%)
Li (2.17%)
Lu (0.2%)
Mg (2.84%)
Mn (1.87%)
Mo (0.75%)
N (5.48%)
Na (0.99%)
Nb (0.74%)
Nd (0.32%)
Ne (0.0%)
Ni (2.03%)
Np (0.3%)
O (23.53%)
Os (0.53%)
P (1.63%)
Pa (0.24%)
Pb (0.51%)
Pd (0.68%)
Pm (0.07%)
Pr (0.28%)
Pt (0.59%)
Pu (0.63%)
Rb (0.6%)
Re (0.59%)
Rh (0.63%)
Ru (0.62%)
S (2.34%)
Sb (1.02%)
Sc (0.45%)
Se (1.28%)
Si (1.79%)
Sm (0.25%)
Sn (0.83%)
Sr (0.96%)
Ta (0.65%)
Tb (0.2%)
Tc (0.33%)
Te (0.9%)
Th (0.34%)
Ti (1.01%)
Tl (0.47%)
Tm (0.13%)
U (0.5%)
V (1.16%)
W (0.82%)
Xe (0.02%)
Y (0.59%)
Yb (0.36%)
Zn (0.8%)
Zr (0.68%)
Methods:
DFT-PBE
Software:
VASP 6.4.x
Number of Configurations: 434,668
Number of Atoms: 3,881,535
Publication Link: https://doi.org/10.48550/arXiv.2503.04070
Data Source Link: https://matpes.ai/
Other Links:
https://huggingface.co/datasets/mavrl/matpes
https://github.com/materialyzeai/matpes
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