foundry-ml/foundry_g4mp2_solvation_v1-2

DFT Estimates of Solvation Energy in Multiple Solvents

Dataset Information

• Source: Foundry-ML
• DOI: 10.18126/jos5-wj65
• Year: 2022
• Authors: Ward, Logan, Dandu, Naveen, Blaiszik, Ben, Narayanan, Badri, Assary, Rajeev S., Redfern, Paul C., Foster, Ian, Curtiss, Larry A.
• Data Type: tabular

Fields

Field	Role	Description	Units
smiles_0	input	Input SMILES string
smiles_1	input	SMILES string after relaxation
inchi_0	input	InChi after generating coordinates with CORINA
inchi_1	input	InChi after relaxation
xyz	input	InChi after relaxation	XYZ coordinates after relaxation
atomic_charges	input	Atomic charges on each atom, as predicted from B3L
A	input	Rotational constant, A	GHz
B	input	Rotational constant, B	GHz
C	input	Rotational constant, C	GHz
inchi_1	input	InChi after relaxation
n_electrons	input	Number of electrons
n_heavy_atoms	input	Number of non-hydrogen atoms
n_atom	input	Number of atoms in molecule
mu	input	Dipole moment	D
alpha	input	Isotropic polarizability	a_0^3
R2	input	Electronic spatial extant	a_0^2
cv	input	Heat capacity at 298.15K	cal/mol-K
g4mp2_hf298	target	G4MP2 Standard Enthalpy of Formation, 298K	kcal/mol
bandgap	input	B3LYP Band gap energy	Ha
homo	input	B3LYP Energy of HOMO	Ha
lumo	input	B3LYP Energy of LUMO	Ha
zpe	input	B3LYP Zero point vibrational energy	Ha
u0	input	B3LYP Internal energy at 0K	Ha
u	input	B3LYP Internal energy at 298.15K	Ha
h	input	B3LYP Enthalpy at 298.15K	Ha
u0_atom	input	B3LYP atomization energy at 0K	Ha
g	input	B3LYP Free energy at 298.15K	Ha
g4mp2_0k	target	G4MP2 Internal energy at 0K	Ha
g4mp2_energy	target	G4MP2 Internal energy at 298.15K	Ha
g4mp2_enthalpy	target	G4MP2 Enthalpy at 298.15K	Ha
g4mp2_free	target	G4MP2 Free eergy at 0K	Ha
g4mp2_atom	target	G4MP2 atomization energy at 0K	Ha
sol_acetone	target	Solvation energy, acetone	kcal/mol
sol_acn	target	Solvation energy, acetonitrile	kcal/mol
sol_dmso	target	Solvation energy, dimethyl sulfoxide	kcal/mol
sol_ethanol	target	Solvation energy, ethanol	kcal/mol
sol_water	target	Solvation energy, water	kcal/mol

Splits

• train: train

Usage

With Foundry-ML (recommended for materials science workflows)

from foundry import Foundry

f = Foundry()
dataset = f.get_dataset("10.18126/jos5-wj65")
X, y = dataset.get_as_dict()['train']

With HuggingFace Datasets

from datasets import load_dataset

dataset = load_dataset("foundry_g4mp2_solvation_v1.2")

Citation

@misc{https://doi.org/10.18126/jos5-wj65
doi = {10.18126/jos5-wj65}
url = {https://doi.org/10.18126/jos5-wj65}
author = {Ward, Logan and Dandu, Naveen and Blaiszik, Ben and Narayanan, Badri and Assary, Rajeev S. and Redfern, Paul C. and Foster, Ian and Curtiss, Larry A.}
title = {DFT Estimates of Solvation Energy in Multiple Solvents}
keywords = {machine learning, foundry}
publisher = {Materials Data Facility}
year = {root=2022}}

License

CC-BY 4.0

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This dataset was exported from Foundry-ML, a platform for materials science datasets.