Irea Mosquera
ireaml
PhD student in the research groups of Prof Aron Walsh & Dr Alex Ganose
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Code used to build the defects dataset for the publication "Machine-learning structural reconstructions for accelerated point defect calculations"
Collection of python functions to work with aiida, pymatgen and VASP. Designed to speed up input setup and output analysis.
CGCNN with personal modifications for defect calculations
diffusion models for material generation
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
Repositories
7diffusion models for material generation
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
Collection of python functions to work with aiida, pymatgen and VASP. Designed to speed up input setup and output analysis.
Code used to build the defects dataset for the publication "Machine-learning structural reconstructions for accelerated point defect calculations"
No description provided.
A lightweight python package for reading and writing VASP ML_AB files
CGCNN with personal modifications for defect calculations