MatPES_2025.1 Family

2 datasets | 822K total configurations

"MatPES Version 1. Potential energy surface datasets with near-complete coverage of the periodic table

Overview

Datasets

2

Total Downloads

81

Total Configurations

822K

Unique Elements

89

Property Types

3

Methods Used

2

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

3 Property Types
Energy (2 datasets) Atomic Forces (2 datasets) Cauchy Stress (2 datasets)

Methods

2 Methods
DFT-PBE DFT-R2SCAN

Software

1 Software
VASP 6.4.x

Member Datasets

2 Datasets
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...
 45 434,668 89 3 View DOI
MatPES-RSCAN-2025.1
MatPES (Materials Potential Energy Surface) is a foundational PES dataset developed collaboratively by the Materials Vir...
 36 387,856 89 3 View DOI