129 datasets found

We present a symmetry-based exhaustive approach to explore the structural and compositional richness of two-dimensional materials. We use a combinatorial engine' that constructs...

Due to their high accuracy, Double-Hybrid Density functionals emerged to important methods for molecular electronic-structure calculations. The high computational costs of...

Heterogeneous catalytic reactions are influenced by a subtle interplay of atomic-scale factors, ranging from the catalysts’ local morphology to the presence of high adsorbate...

The electron QM7 (eQM7) dataset is created with the purpose of training and validating polarizable (machine learning) force fields on non-equilibrium configurations of small...

We present Molecular Vibration Explorer, a freely accessible online database and interactive tool for exploring vibrational spectra and tensorial light-vibration coupling...

We determine the band alignment at the CaF2/Si(111) interface through various advanced electronic-structure methods. This interface is experimentally well-studied and serves as...

Data includes the the ab initio molecular dynamic simulation of Li7P3S11 that was used to measure the performance of the GNNFF. The data is divided into training and testing...

Classical turning surfaces of Kohn-Sham potentials separate classically-allowed regions (CARs) from classically-forbidden regions (CFRs). They are useful for understanding many...

Output from electronic structure code (Quantum Espresso) that serves as training data for the machine-learning workflow of the related scientific publication...