SummaryΒΆ

load_atoms maintains a database of (named) datasets for ease of use. These can be downloaded from the internet (and cached locally) using load_dataset():

Elements

# Atoms

# Structures

License

Year

AC-2D-22

C

30,000

150

CC BY-NC-SA 4.0

2022

ANI-1ccx

H, C, N, O

6,763,288

489,571

CC0

2019

ANI-1x

H, C, N, O

75,700,481

4,956,005

CC0

2018

C-GAP-17

C

284,965

4,530

CC BY-NC-SA 4.0

2017

C-GAP-20U

C

400,275

6,088

GPLv3

2020

C-SYNTH-23M

C

23,041,200

115,206

MIT

2022

GST-GAP-22

Ge, Sb, Te

341,132

2,692

CC BY 4.0

2022

P-GAP-20

P

140,910

4,798

CC BY 4.0

2020

QM7

H, C, N, O, S

110,650

7,165

None

2012

QM9

H, C, N, O, F

2,407,753

133,885

CC0

2014

Si-GAP-18

Si

171,815

2,475

CC BY-NC-SA 4.0

2018

SiO2-GAP-22

O, Si

268,118

3,074

CC BY 4.0

2022

SiOx-ACE-24

O, Si

1,258,198

11,428

CC BY 4.0

2024

rMD17

H, C, N, O

15,599,712

999,988

None

2020