239 datasets found

The on-top pair density [Π(r)] is a local quantum chemical property, which reflects the probability of two electrons of any spin to occupy the same position in space. Simplest...

The average energy curvature as a function of the particle number is a molecule-specific quantity, which measures the deviation of a given functional from the exact conditions...

This work combines a machine learning potential energy function with a modular enhanced sampling scheme to obtain statistically converged thermodynamical properties of flexible...

Chemists continuously harvest the power of non-covalent interactions to control phenomena in both the micro- and macroscopic worlds. From the quantum chemical perspective, the...

The ab initio determination of the character and properties of electronic excited states (ES) is the cornerstone of modern theoretical photochemistry. Yet, traditional ES...

Fingerprint distances, which measure the similarity of atomic environments, are commonly calculated from atomic environment fingerprint vectors. In this work, we present the...

The nature of the bulk hydrated electron has been a challenge for both experiment and theory due to its short lifetime and high reactivity, and the need for a high-level of...

Machine learning (ML) algorithms have undergone an explosive development impacting every aspect of computational chemistry. To obtain reliable predictions, one needs to maintain...

The HEMEW^S-3D database contains 30,000 simulation results of the 3D elastic wave equation. This equation governs the propagation of waves in a 3D propagation medium. Elastic...

This dataset contains all the data used to implement the B-cell epitope predictor tool called HLA-EpiCheck (see https://doi.org/10.1101/2023.12.18.572133). CONTENTS: -...

Supplementary training data and binaries for 6D object pose estimation, particularly a dataset of 20 objects under various lighting conditions with RGB-D images, ground truth...

Hydrogen atom transfer (HAT) reactions are important in many biological systems. As these reactions are hard to observe experimentally, it is of high interest to shed light on...

Abstract of the Study: Introduction: Although personality functioning has a long psychodynamic tradition and has received renewed interest in psychotherapy research with the...

Pre-computed sparse feature correspondences for pairs of images (outdoor and indoor) to reproduce the experiments described in our paper, particularly to train and evaluate...

Supplementary training data for visual camera re-localization, particularly rendered depth maps to be used in combination with the MSR 7Scenes dataset, and the Stanford 12Scenes...

In the corresponding paper, we use the recently develop DeepInference architecture as a general likelihood-free method to estimate parameters of cognitive models. DeepInference...

Supplementary training data for visual camera re-localization, particularly pre-computed scene coordinates to the MSR 7Scenes dataset and the Standford 12Scenes dataset. We also...

Supplementary training data for visual camera re-localization, particularly rendered depth maps to be used in combination with the Cambridge Landmarks dataset. We also provide...

Introduction. Since its introduction in the DSM-5 and the ICD-11, the construct of personality functioning has received increased research interest. Recent studies have shown...

Pre-trained models of our camera re-localization method for the MSR 7Scenes dataset. For more information, also see the code documentation: https://github.com/cvlab-dresden/DSAC