pubchem
Datasets
All datasets matching “pubchem”pubchemqc-pm6The PubChemQC PM6 dataset consists of optimized molecular geometries and electronic properties calculated by the PM6 method for 94.0% of the 91.6 million molecules cataloged in PubChem Compounds retrieved on August 29, 2016. In addition to neutral states, the cationic, anionic, and spin flipped electronic states of respectively 56.2%, 49.7%, and 41.3% of the molecules have also been studied. As such, the grand total of the PM6 calculations amounted to 221 million.pubchemqc-b3lypThe presented “PubChemQC B3LYP/6-31G*//PM6” data set is composed of the electronic properties of 85,938,443 molecules, encompassing a broad spectrum of molecules from essential compounds to biomolecules with a molecular weight up to 1000. These molecules account for 94.0% of the original PubChem Compound catalog as of August 29, 2016. The electronic properties, including orbitals, orbital energies, total energies, dipole moments, and other pertinent properties, were computed by using the B3LYP/6-31G* and PM6 methods.SimNMR-PubChem
SimNMR-PubChem Database
🧬 Overview
The SimNMR-PubChem Database provides a comprehensive collection of 106 million molecules from PubChem, each paired with corresponding simulated NMR spectra.
The dataset has been carefully preprocessed and optimized for NMR spectral analysis, molecular structure elucidation, and machine learning applications in computational chemistry.
📁 Dataset Structure
The database is organized into two main components:
Metadata… See the full description on the dataset page: https://huggingface.co/datasets/yqj01/SimNMR-PubChem.PubChemQH
Introduction
Welcome! This is the dataset used in the ICML'25 paper Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive Sparsity and ICLR'24 paper Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonian for Scalable Molecular Systems.
For more details, please refer to the code repository. If you need to use the PubChem QH dataset, please cite these two articles.
Citation
@InProceedings{pmlr-v267-luo25l,
title =… See the full description on the dataset page: https://huggingface.co/datasets/EperLuo/PubChemQH.PubChem-rawPubChemQCR
PubChemQCR
Description
PubChemQCR dataset contains the relaxation trajectory of ~3.5 million small molecules, which can facilitate the development of machine learning interatomic potential (MLIP) models. The relaxation is performed sequentially using PM3, Hartree-Fock, and DFT methods, resulting in a total of 300 million snapshots, 105 million of which are computed using DFT. The dataset is split into two portions, a subset and a full set. Both sets share the same… See the full description on the dataset page: https://huggingface.co/datasets/divelab/PubChemQCR.