Comparative Analysis of Machine Learning Approaches on the Prediction of the Electronic Properties of Perovskite: A Case Study of the ABX3 and A2BB’X6
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Jan 11, 2022 - Python
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formation-energy
Here are 5 public repositories matching this topic...
This software package implements the pytorch adaption of GATGNN-Voltage for the problem voltage prediction.
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Feb 21, 2023 - Python
Automatically generate the formation energy diagram for multiple defects. Designed for VASP output.
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Nov 3, 2022 - Python
Computational Materials Screening of ABX3 compounds database. Users need to wait about 15 seconds for the website to be activated by the server.
crystal-structure quantum-espresso bandgap high-throughput-screening computational-materials-science formation-energy dft-calculations materials-database
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Jul 18, 2026
Computational Materials Screening of ABX3 compounds database. Users need to wait about 15 seconds for the website to be activated by the server.
crystal-structure quantum-espresso bandgap high-throughput-screening computational-materials-science formation-energy dft-calculations materials-database
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Updated
Jul 18, 2026
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