MatPES_2025 Family

4 datasets | 1.6M total configurations

"Both versions 1 and 2 of the MatPES_2025 dataset. Potential energy surface datasets with near-complete coverage of the periodic table

Overview

Datasets

Total Downloads

285

Total Configurations

1.6M

Unique Elements

Property Types

Methods Used

Elements Included

89 Elements

Ac Ag Al Ar 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 Ne Ni Np O Os P Pa Pb Pd Pm Pr Pt Pu Rb Re Rh Ru S Sb Sc Se Si Sm Sn Sr Ta Tb Tc Te Th Ti Tl Tm U V W Xe Y Yb Zn Zr

Calculated Properties

5 Property Types

Energy (4 datasets) Formation Energy (2 datasets) Atomic Forces (4 datasets) Electronic Band Gap (2 datasets) Cauchy Stress (4 datasets)

Methods

2 Methods

DFT-PBE DFT-R2SCAN

Software

1 Software

VASP 6.4.x

Member Datasets

4 Datasets

Format:

Dataset Name	Downloads	Configurations	Elements	Properties	Links
MatPES-PBE-2025.1 MatPES (Materials Potential Energy Surface) is a foundational PES dataset developed collaboratively by the Materials Vir...	135	434,668	89	3	View DOI
MatPES-PBE-2025.2 MatPES (Materials Potential Energy Surface) is a foundational PES dataset developed collaboratively by the Materials Vir...	47	433,163	89	5	View DOI
MatPES-R2SCAN-2025.2 MatPES (Materials Potential Energy Surface) is a foundational PES dataset developed collaboratively by the Materials Vir...	46	386,520	89	5	View DOI
MatPES-RSCAN-2025.1 MatPES (Materials Potential Energy Surface) is a foundational PES dataset developed collaboratively by the Materials Vir...	57	387,856	89	3	View DOI