PubChemQC | STAIR: Software Technology and Artificial Intelligence Research Laboratory

tag: PubChemQC

2020.10.26
PubChemQC PM6: Data Sets of 221 Million Molecules with Optimized Molecular Geometries and Electronic Properties PubChemQC PM6: Data Sets of 221 Million Molecules with Optimized Molecular Geometries and Electronic Properties

dataset, quantum_chemistry, PubChemQC
2020.09.08
PubChemQC PM6 Datasets: Large Scale Datasets of Semi-Empirical Quantum Chemical Calculations PubChemQC PM6 Datasets: Large Scale Datasets of Semi-Empirical Quantum Chemical Calculations

dataset, quantum_chemistry, PubChemQC