Data curated by the QCArchive team, originally sourced from https://github.com/isayev/COMP6. Reference calculations are performed at the ωB97x/6-31g* level of theory. All molecules are neutral singlets. For more information, see http://qcarchive.molssi.org/apps/ml_datasets
Computations at the RCCSD(T)/aug-cc-pVDZ//B3LYP/6-31G* level of theory indicate that neutral C(6)CO ...
This repository contains an artificial dataset constructed for the study of uncertainty characteriza...
structure by means of quantum-chemistry as well as on the accuracy nowadays reachable will be presen...
Data curated by the QCArchive team, originally sourced from https://figshare.com/collections/Quantum...
Data curated by the QCArchive team, originally sourced from github.com/isayev/ANI1_dataset. Off-equ...
Data curated by the QCArchive team, originally sourced from quantum-machine.org. Molecular dynamics...
Data curated by the QCArchive team, originally sourced from https://figshare.com/articles/PC9_data_z...
Data curated by the QCArchive team, originally sourced from https://github.com/isayev/COMP6. For mor...
Data curated by the QCArchive team, originally sourced A. Roitberg The ANI-1x data set is comprised...
| openaire: EC/H2020/676580/EU//NoMaDData science and machine learning in materials science require ...
Data curated by the QCArchive team, originally sourced from quantum-machine.org. Molecular dynamics...
The FP7 project FOCUS “Single-molecule activation and detection” belongs to the FET Proactive 7 Prog...
peer reviewedWe introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for ≈4.2 m...
This data archive contains single-molecule source data for "A Conserved Mcm4 Motif is Required for M...
This dataset collects the unprocessed (= outputs from calculations) results discussed in the paper ...
Computations at the RCCSD(T)/aug-cc-pVDZ//B3LYP/6-31G* level of theory indicate that neutral C(6)CO ...
This repository contains an artificial dataset constructed for the study of uncertainty characteriza...
structure by means of quantum-chemistry as well as on the accuracy nowadays reachable will be presen...
Data curated by the QCArchive team, originally sourced from https://figshare.com/collections/Quantum...
Data curated by the QCArchive team, originally sourced from github.com/isayev/ANI1_dataset. Off-equ...
Data curated by the QCArchive team, originally sourced from quantum-machine.org. Molecular dynamics...
Data curated by the QCArchive team, originally sourced from https://figshare.com/articles/PC9_data_z...
Data curated by the QCArchive team, originally sourced from https://github.com/isayev/COMP6. For mor...
Data curated by the QCArchive team, originally sourced A. Roitberg The ANI-1x data set is comprised...
| openaire: EC/H2020/676580/EU//NoMaDData science and machine learning in materials science require ...
Data curated by the QCArchive team, originally sourced from quantum-machine.org. Molecular dynamics...
The FP7 project FOCUS “Single-molecule activation and detection” belongs to the FET Proactive 7 Prog...
peer reviewedWe introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for ≈4.2 m...
This data archive contains single-molecule source data for "A Conserved Mcm4 Motif is Required for M...
This dataset collects the unprocessed (= outputs from calculations) results discussed in the paper ...
Computations at the RCCSD(T)/aug-cc-pVDZ//B3LYP/6-31G* level of theory indicate that neutral C(6)CO ...
This repository contains an artificial dataset constructed for the study of uncertainty characteriza...
structure by means of quantum-chemistry as well as on the accuracy nowadays reachable will be presen...
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