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Merge pull request #38 from knc6/master
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ALIGNN-SC
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knc6 authored Oct 16, 2023
2 parents 9e8cc32 + e8348c3 commit d1a1e86
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3 changes: 2 additions & 1 deletion README.md
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Expand Up @@ -96,7 +96,8 @@ The JARVIS-Tools Notebooks is a collection of Jupyter/ Google-Colab notebooks to
19) [Open catalyst project load model](https://github.com/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/ocp_load_pretrained_models.ipynb)
20) [Vacancy formation ML](https://colab.research.google.com/github/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/vacancy_ml.ipynb)
21) [ALIGNN-FF catalyst adsorption energy](https://colab.research.google.com/github/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/tinnet_O_ALIGNN_FF.ipynb)
22) [Inverse design of superconductors with CDVAE](https://colab.research.google.com/github/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/cdvae_example.ipynb)
22) [ALIGNN Superconductor training](https://github.com/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/ALIGNN_Sc.ipynb)
23) [Inverse design of superconductors with CDVAE](https://colab.research.google.com/github/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/cdvae_example.ipynb)

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# Quantum computation
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455 changes: 405 additions & 50 deletions jarvis-tools-notebooks/ABINIT_Example.ipynb

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2,361 changes: 1,201 additions & 1,160 deletions jarvis-tools-notebooks/AGRA_ALIGNN.ipynb

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662 changes: 535 additions & 127 deletions jarvis-tools-notebooks/ALIGNNFF_EV_curve.ipynb

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391 changes: 391 additions & 0 deletions jarvis-tools-notebooks/ALIGNN_FF_NVE.ipynb

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1,383 changes: 1,383 additions & 0 deletions jarvis-tools-notebooks/ALIGNN_Sc.ipynb

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399 changes: 313 additions & 86 deletions jarvis-tools-notebooks/ChemNLP_Example.ipynb

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728 changes: 13 additions & 715 deletions jarvis-tools-notebooks/DevSimExample.ipynb

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19,135 changes: 19,069 additions & 66 deletions jarvis-tools-notebooks/Dislocation_ALIGNNFF.ipynb

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319 changes: 274 additions & 45 deletions jarvis-tools-notebooks/GPAW_Colab.ipynb

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153 changes: 153 additions & 0 deletions jarvis-tools-notebooks/JARVIS_ElasticTensorCheck.ipynb

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12,448 changes: 6,758 additions & 5,690 deletions jarvis-tools-notebooks/JARVIS_QuantumEspressoColab_Basic_Example.ipynb

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15,466 changes: 15,466 additions & 0 deletions jarvis-tools-notebooks/QMCPACK_Basic_Example.ipynb

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851 changes: 851 additions & 0 deletions jarvis-tools-notebooks/ocp22_load_pretrained_models.ipynb

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