Dataset: Machine Learning–Accelerated Prediction of Amorphization Enthalpy in Ionic Compounds
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下载链接：
https://zenodo.org/record/14898469
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Description
This dataset contains amorphization enthalpy data for a variety of ionic compounds, evaluated using both Density Functional Theory (DFT) and a Graph Neural Network (GNN) model. The data is presented in two CSV files, each with key information about the chemical formulas, material IDs, and corresponding amorphization enthalpies.
Files
1. dft_enthalpy_data.csv
This file contains the following columns:
Formula: The chemical formula of the compound.
material_id: The unique ID of the material in the Materials Project database.
Amorphization Enthalpy (eV): The amorphization enthalpy of the compound, evaluated using Density Functional Theory (DFT).
2. GNN_enthalpy_data.csv
This file contains the following columns:
Formula: The chemical formula of the compound.
material_id: The unique ID of the material in the Materials Project database.
Amorphization Enthalpy (eV): The amorphization enthalpy of the compound, evaluated using a Graph Neural Network (GNN) model.
创建时间：
2025-04-12
