nmdl-mizo

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9 repositories

nmdl-mizo.github.io
Public
Astro
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MIT License
•0•0•0•0•Updated Jan 15, 2025Jan 15, 2025
interface_master
Public
A python package building CSL or approximate CSL interfaces of any two lattices and computing cell of non-identical displacement (CNID).
python
Jupyter Notebook
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MIT License
•4•13•6•0•Updated Oct 28, 2024Oct 28, 2024
isdpainn
Public
Inversion Symmetry-aware Directional PaiNN
python machine-learning materials-informatics gnn-model
Python
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MIT License
•0•0•0•0•Updated Oct 8, 2024Oct 8, 2024
ck_edge_maker
Public
A dedicated Python script for making smeared C-K edge spectra from the hdf5 dataset of eigenvalues and dynamical structure factors
python
Python
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MIT License
•0•0•0•0•Updated Jan 22, 2024Jan 22, 2024
gnn_train_container
Public
Python
•0•0•0•0•Updated Nov 13, 2023Nov 13, 2023
lcaonet
Public
LCAONet - MPNN including electronic structure and orbital information, physically motivatied by the LCAO method.
machine-learning deep-learning pytorch materials-informatics graph-neural-networks graph-convolutional-neural-networks machine-learning-interatomic-potential
Python
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MIT License
•0•1•0•0•Updated Nov 8, 2023Nov 8, 2023
castep_elnes_parser
Public
A simple python script for parsing [CASTEP](http://www.castep.org/) output files especially for ELNES calculations.
tools script python3 materials-science spectroscopy electronic-structure python
Python
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MIT License
•0•1•1•0•Updated May 13, 2023May 13, 2023
torch_benchmark
Public
Python
•0•0•0•0•Updated Nov 30, 2022Nov 30, 2022
cnidcal
Public
python
Jupyter Notebook
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MIT License
•1•0•0•0•Updated Dec 1, 2021Dec 1, 2021