Data curated by the QCArchive team, originally sourced A. Roitberg The ANI-1x data set is comprised of 5 million density functional theory calculations of quantum mechanical properties such as energies, atomic forces, multipole moments, atomic charges on molecules constructed from C, H, N, and O atoms
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969...
This is a collection of QM datasets deposited in the QCArchive to train espaloma-0.3.0. Extensive ch...
While density functional theory (DFT) is often an accurate and efficient methodology for evaluating ...
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 https://figshare.com/collections/Quantum...
Machine learning approaches in drug discovery, as well as in other areas of the chemical sciences, b...
Data curated by the QCArchive team, originally sourced from https://github.com/isayev/COMP6. Referen...
Data curated by the QCArchive team, originally sourced from https://figshare.com/articles/PC9_data_z...
Besides many other fields of science and technology, big data discoveries and inventions have also b...
A versatile package for first principles periodic quantum calculations of materials and nanosystem p...
A modular distributable system has been built for high-throughput computation of molecular structure...
peer reviewedWe introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for ≈4.2 m...
We present an overview of the onetep program for linear-scaling density functional theory (DFT) calc...
ANI-1E: An equilibrium database from the ANI-1 database v.2.0 Authors: Luis Itza Vazquez-Salazar an...
Here, we introduce QM7-X, a comprehensive dataset of > 40 physicochemical properties for ~4.2 M equi...
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969...
This is a collection of QM datasets deposited in the QCArchive to train espaloma-0.3.0. Extensive ch...
While density functional theory (DFT) is often an accurate and efficient methodology for evaluating ...
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 https://figshare.com/collections/Quantum...
Machine learning approaches in drug discovery, as well as in other areas of the chemical sciences, b...
Data curated by the QCArchive team, originally sourced from https://github.com/isayev/COMP6. Referen...
Data curated by the QCArchive team, originally sourced from https://figshare.com/articles/PC9_data_z...
Besides many other fields of science and technology, big data discoveries and inventions have also b...
A versatile package for first principles periodic quantum calculations of materials and nanosystem p...
A modular distributable system has been built for high-throughput computation of molecular structure...
peer reviewedWe introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for ≈4.2 m...
We present an overview of the onetep program for linear-scaling density functional theory (DFT) calc...
ANI-1E: An equilibrium database from the ANI-1 database v.2.0 Authors: Luis Itza Vazquez-Salazar an...
Here, we introduce QM7-X, a comprehensive dataset of > 40 physicochemical properties for ~4.2 M equi...
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969...
This is a collection of QM datasets deposited in the QCArchive to train espaloma-0.3.0. Extensive ch...
While density functional theory (DFT) is often an accurate and efficient methodology for evaluating ...
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