Dataset for "A new generation of effective core potentials from correlated and spin-orbit calculations: selected heavy elements". Data is categorized by each element.

X-ray computed tomography reconstructions showing the dendritic growth of an Al-Zn alloy across time steps. Folders beginning with "c-" contain image volumes, while other folders contain manually segmented images used for training 3D convolutional neural networks. These networks are used to segment dendrites across all published image volumes.

This repository contains supporting data and code for the paper titled "Orbital Mixer: Using Atomic Orbital Features for Basis Dependent Prediction of Molecular Wavefunctions" by Kirill Shmilovich, Devin Willmott, Ivan Batalov, Mordechai Kornbluth, Jonathan Mailoa, and J. Zico Kolter

A priori catalyst designs from reliable first principles simulations and emerging artificial intelligence tools are desired to accelerate materials development. In the context of upgrading biomass materials via deoxygenation reaction to value-added chemicals, molybdenum carbides (Mo2C) have been considered among the best and economically viable catalysts. One of the bottlenecks related to longer term stability of Mo2C catalysts is the susceptibility to surface oxidation, which requires the use of excess hydrogen for active site regeneration....

# BraggNN Training Dataset ## Data There are two HDF5 files in the dataset * The `frames-exp4train.hdf5` contains diffraction frames, stored as a 3D array (dataset name must be "frames"). The first dimension is the frame ID starting with 0, i.e., the series of frames at different scanning angle. The second and third dimensions are the height and width of the area detector. * The file `peaks-exp4train-psz11.hdf5` contains the peak position information, generated using conventional...

This dataset contains high-throughput density functional theory (DFT) computations on ternary and quaternary alloys of II-VI zincblende semiconductors with Cd or Zn at the cation site and S, Se or Te at the anion site. Computed properties include formation and mixing energies, electronic band gaps, and optical absorption spectra, from different levels of theory (GGA-PBE, HSE06, with and without spin-orbit coupling).

Dataset containing DFT-calculated piezoelectric properties for 941 materials

Dataset containing DFT-calculated stabilities (as convex hull energies) of 1929 perovskite oxides

Dataset containing saturation magnetization values of 1153 Heusler compounds

Dataset containing DFT-calculated formation energy and convex hull energies of 4914 perovskite oxides

The dataset of organic pi-conjugated molecules chromophore descriptors for electronic, optical, and redox properties computed with DFT. The dataset is a part of the [OCELOT database](https://oscar.as.uky.edu).

Contains data for the publication "The Effect of Polymer Grafting on the Mechanical Properties of PEG-grafted Cellulose Nanocrystals in Poly(Lactic Acid)". Includes AFM, conductivity, DMA, DSC, Kaiser testing, tensile testing, TGA, and WAXS data along with source files for the manuscript figures.

The files and data used for "The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations". A.B. and H.S were supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, as part of the Computational Materials Sciences Program and Center for Predictive Simulation of Functional Materials. An award of computer time was provided by the Innovative and Novel Computational Impact on...

Chemical sensors based on solution-processed 2D nanomaterials represent an extremely attractive approach toward scalable and low-cost devices. Through the implementation of real-time impedance spectroscopy and development of a three-element circuit model, redox exfoliated MoS2 nanoflakes demonstrate an ultrasensitive empirical detection limit of NO2 gas at 1 ppb, with an extrapolated ultimate detection limit approaching 63 ppt. This sensor construct reveals a more than three orders of magnitude improvement from conventional direct current sensing approaches as...

# BraggNN Validation Dataset This dataset contains `13799` samples from the training dataset, and is used to evaluate, and provide metrics for, the models that were trained on the larger training dataset. ## Data The data are located in the `/data` folder, and store the collected peaks and frames. There are two datasets in the hdf5 file: - `Patch`: input to the BraggNN model. It is a 3D array where its first dimension is the...

This repository contains supporting data and code for the paper titled "Temporally coherent backmapping of molecular trajectories from coarse-grain to atomistic resolution" by Kirill Shmilovich, Marc Stieffenhofer, Nicholas E. Charron, and Moritz Hoffmann

Here you can find 1.3 million Hessians from 1,511 species in the BACE dataset. The conformers were computed with CREST using xTB, and released as part of the GEOM dataset. If you use this data, please cite our paper: https://www.nature.com/articles/s41597-022-01288-4.

Dataset containing effective charge values for 49 metal host-impurity pairs

Dataset containing compositions and mechanical properties (yield strength, tensile strength, elongation) of 312 steel alloys

## Usage Notes ### ML training dataset and potential 1) "POT/" ### MD 1. The full MD trajectory for the thermal conducitivity calculations can be found in "MD_WAVE_METHOD/" 2. All the MD trajectories used for structure factor / CN estimation at multiple composition / temperatures can be foudn in "MD/". The ".tar.gz" file with '.extxyz' trajectory is according to the LiCl-KCl molar fraction followed by the temperature in K units. 3. The "MD/" folder also...

Dataset containing DFT-calculated defect charge state transition levels of 2910 semiconductor-impurity pairs