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Chemotion Repository - Data collection: FT-IR spectroscopy data (Chemotion IR) Dataset
This dataset comprises experimental data obtained from the characterization of chemical compounds synthesized across various chemical laboratories. The data was published in the... -
Generalized DeepONets for Viscosity Prediction Using Learned Entropy Scaling ... Dataset
Data-driven approaches used to predict thermophysical properties benefit from physical constraints because the extrapolation behavior can be improved and the amount of training... -
Code for training and using the soot (instance) segmentation models Dataset
This dataset contains the necessary code for using our soot (instance) segmentation model used for segmenting soot filaments from PIV (Mie scattering) images. In the... -
Data for: Machine learning potentials for hydrogen absorption in TiCr2 Laves ... Dataset
This dataset supports the development and validation of machine learning interatomic potentials (MLIPs) for modeling hydrogen absorption in C14 (hexagonal) and C15 (cubic)... -
Code for using and training spray segmentation models Dataset
This dataset contains the necessary code for using our spray segmentation model used in the paper, ML-based semantic segmentation for quantitative spray atomization description.... -
Data for: Atomistic modeling of bulk and grain boundary diffusion in solid el... Dataset
The data in this repository support the findings presented in the article "Atomistic modeling of bulk and grain boundary diffusion in solid electrolyte Li6PS5Cl using... -
Code for training and using the droplet segmentation models Dataset
This dataset contains the necessary code for using our spray segmentation model used in the paper, Machine learning based spray process quantification. More information can be... -
Data for: Dynamically stabilized phases with full ab initio accuracy: Thermod... Dataset
Data for the publication, Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition, Phys. Rev. B 108,... -
Data for: Performance of two complementary machine-learned potentials in mode... Dataset
Data for the publication "Performance of two complementary machine-learned potentials in modelling chemically complex systems", npj. Comp. Mat. This data set contains the... -
Data for: Thermodynamic properties on the homologous temperature scale from d... Dataset
Data for the publication Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in... -
Data for: High-accuracy thermodynamic properties to the melting point from ab... Dataset
Data for the publication High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials, npj Comput. Mater., DOI:...
