OMol25 Family

5 datasets | 142M total configurations

Overview

Total Downloads

1,314

Total Configurations

142M

Unique Elements

83

Property Types

2

Methods Used

1

Software Packages

1

Elements Included

83 Elements
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 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

Calculated Properties

2 Property Types
Energy (5 datasets) Atomic Forces (5 datasets)

Methods

1 Methods
DFT-ωB97M-V

Software

1 Software
ORCA

Related Families

1 Related Families
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Member Datasets

5 Datasets
Dataset Name Downloads Configurations Elements Properties Links
OMol25_neutral_validation
The neutral validation set from OMol25. From the dataset creator: OMol25 represents the largest high quality molecular D...
 137 27,697 17 2 View DOI
OMol25_train
The full-size training set from OMol25. From the dataset creator: OMol25 represents the largest high quality molecular D...
 614 101,666,280 83 2 View DOI
OMol25_train_4M
The Train 4M set from OMol25 (~4 million structure training subset). From the dataset creator: OMol25 represents the lar...
 375 3,986,754 83 2 View DOI
OMol25_train_neutral
The Train neutral set from OMol25. From the dataset creator: OMol25 represents the largest high quality molecular DFT da...
 149 34,335,828 17 2 View DOI
OMol25_validation
The validation set from OMol25. From the dataset creator: OMol25 represents the largest high quality molecular DFT datas...
 39 2,762,021 83 2 View DOI