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AIMD dataset for Hafnium dioxide
The AIMD dataset generated from a melt-quench ab initio molecular dynamics (AIMD) protocol for Hafnium dioxide (HfO2) -
Fe/N2 Dataset
The Fe/N2 dataset consists of molecular dynamics simulations of a nitrogen molecule adsorbing on an iron (Fe) <111> surface at high temperature (T = 700 K) and breaking in... -
Cu/formate Dataset
The Cu/formate dataset is a collection of molecular dynamics simulations of the dehydrogenation reaction of formate on a copper (Cu) <110> surface. -
Open Catalyst 2020 (OC20) Dataset and Community Challenges
The OC20 dataset is a large dataset of ab initio calculations aimed at estimating adsorption energies on catalytic surfaces. -
Elemental Boron Dataset
The dataset used to train the CGCNN model to visualize the compositional and structural similarities between elemental boron. -
Perovskite Dataset
The dataset used to train the CGCNN model to visualize the compositional and structural similarities between perovskite crystals. -
MatSci-NLP
The MatSci-NLP dataset is a collection of materials science text for NLP tasks. -
Thin-film libraries with lateral-gradient laser spike annealing (lg-LSA) expe...
The dataset used in this paper is a collection of thin-film libraries with lateral-gradient laser spike annealing (lg-LSA) experiments. -
In Situ Radiation Experiment Videos
The dataset contains in situ radiation experiment videos providing real-time observation of defect generation and evolution under extreme conditions. -
Singlet Fission Dataset
The dataset used comprises of about 1000 screened singlet fission molecules from previous literature -
Organic Solar Cells Degradation Dataset
A dataset with 996 entries, including up to 7 variables regarding both the manufacturing process and environmental conditions for more than 180 days. -
Rapid detection of rare events from in situ X-ray diffraction data using mach...
High-energy X-ray diffraction methods can non-destructively map the 3D microstructure and associated attributes of metallic polycrystalline engineering materials in their bulk... -
NMC Cathode Manufacturing Parameters
The dataset used for investigating NMC cathode manufacturing parameters. -
MOF CO2 Adsorption Dataset
The dataset used in this paper is a collection of metal-organic frameworks (MOFs) with simulated CO2 adsorption data. -
JARVIS-DFT database
The JARVIS-DFT database is a collection of density functional theory (DFT) data for various materials. -
Q-RBSA: High-Resolution 3D EBSD Map Generation
Gathering 3D material microstructural information is time-consuming, expensive, and energy-intensive. Acquisition of 3D data has been accelerated by developments in serial...
