DOI: 10.5281/zenodo.15447763
title: modelforge curated dataset: ANI-1x

description: Modelforge Curated ANI-1x Dataset:- 1000 conformer test set- Version: nc_1000_v1.1:

This provides a curated hdf5 file for a subset of the ANI-1x dataset designed to be compatible with modelforge, an infrastructure to implement and train NNPs.  This dataset contains 1000 total conformers, for 135 unique entries (a maximum of 10 conformers per record). 

When applicable, the units of properties are provided in the datafile,  encoded as strings compatible with the openff-units package. 

This datafile is compatible with modelforge HDF5 schema 2. 

For more information about the structure of the data file, please see the following:



https://github.com/choderalab/modelforge/wiki/Dataset-and-curation#curation-module


Properties Included: 



atomic_numbers 

positions      



"per_atom"

"nanometer"



wb97x_dz_forces



"per_atom"

"kilojoule_per_mole / nanometer"



wb97x_tz_forces



"per_atom"

"kilojoule_per_mole / nanometer"



wb97x_dz_cm5_charges   



"per_atom"

"elementary_charge"



wb97x_dz_hirshfeld_charges     



"per_atom"

"elementary_charge"



wb97x_tz_mbis_charges  



"per_atom"

"elementary_charge"



wb97x_dz_energy



"per_system"

"kilojoule_per_mole"



wb97x_tz_energy



"per_system"

"kilojoule_per_mole"



ccsd(t)_cbs_energy     



"per_system"

"kilojoule_per_mole"



hf_dz_energy   



"per_system"

"kilojoule_per_mole"



hf_tz_energy  



"per_system"

"kilojoule_per_mole"



hf_qz_energy    



"per_system"

"kilojoule_per_mole"



npno_ccsd(t)_dz_corr_energy    



"per_system"

"kilojoule_per_mole"



npno_ccsd(t)_tz_corr_energy    



"per_system"

"kilojoule_per_mole"



tpno_ccsd(t)_dz_corr_energy    



"per_system"

"kilojoule_per_mole"



mp2_dz_corr_energy     



"per_system"

"kilojoule_per_mole"



mp2_tz_corr_energy     



"per_system"

"kilojoule_per_mole"



mp2_qz_corr_energy     



"per_system"

"kilojoule_per_mole"



wb97x_dz_dipole



"per_system"

"elementary_charge * nanometer"



wb97x_tz_dipole



"per_system"

"elementary_charge * nanometer"



wb97x_dz_quadrupole    



"per_system"

"elementary_charge * nanometer ** 2"




Source Dataset:



The ANI-1x data set includes properties for small organic molecules that contain H, C, N, and O. This dataset contains nearly 5 million conformers. This data was generated with the wB97X/631Gd level of theory . A subset of the the conformers (~500K) with accurate coupled cluster methods (ANI-1xcc).


Citations:

ANI-1x publications:





ANI-1x dataset

Smith, J. S.; Nebgen, B.; Lubbers, N.; Isayev, O.; Roitberg, A. E. Less Is More: Sampling Chemical Space with Active Learning. J. Chem. Phys. 2018, 148 (24), 241733. https://doi.org/10.1063/1.5023802




ANI-1ccx dataset

Smith, J. S.; Nebgen, B. T.; Zubatyuk, R.; Lubbers, N.; Devereux, C.; Barros, K.; Tretiak, S.; Isayev, O.; Roitberg, A. E. Approaching Coupled Cluster Accuracy with a General-Purpose Neural Network Potential through Transfer Learning. Nat. Commun. 2019, 10 (1), 2903. https://doi.org/10.1038/s41467-019-10827-4




wB97x/def2-TZVPP data

Zubatyuk, R.; Smith, J. S.; Leszczynski, J.; Isayev, O. Accurate and Transferable Multitask Prediction of Chemical Properties with an Atoms-in-Molecules Neural Network. Sci. Adv. 2019, 5 (8), eaav6490. https://doi.org/10.1126/sciadv.aav6490




 



Source dataset, released with CCO 1.0 Universal License:



Smith, Justin S; Zubatyuk, Roman; Nebgen, Benjamin; Lubbers, Nicholas; Barros, Kipton; Roitberg, Adrian; et al. (2020). The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules. figshare. Collection. https://doi.org/10.6084/m9.figshare.c.4712477.v1


Github repository:



https://github.com/aiqm/ANI1x_datasets