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knc6 authored Aug 9, 2024
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Expand Up @@ -51,12 +51,20 @@ python atomgpt/inverse_models/inverse_models.py --config_name atomgpt/examples/i
More detailed examples/case-studies would be added here soon.

# Google colab/Jupyter notebook
Examples for running AtomGPT is given in the [notebook](https://colab.research.google.com/github/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/atomgpt_example.ipynb)
[![Open in Google Colab]](https://colab.research.google.com/github/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/atomgpt_example.ipynb)


| Notebooks | Google Colab | Descriptions |
| ---------------------------------------------------------------------------------------------------------------------------------------------- | -------------------------------------------------------------------------------------------------------------------------------------------------------- | --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- |
| [Forward/Inverse Model training](https://colab.research.google.com/github/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/atomgpt_example.ipynb) | [![Open in Google Colab]](https://colab.research.google.com/github/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/atomgpt_example.ipynb) | Example of installing AtomGPT, inverse model training for 5 sample materials, using the trained model for inference, relaxing structures with ALIGNN-FF, generating a database of atomic structures, train a forward prediction model. |
| [HuggingFace model inference](https://colab.research.google.com/github/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/atomgpt_example_huggingface.ipynb) | [![Open in Google Colab]](https://colab.research.google.com/github/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/atomgpt_example_huggingface.ipynb) | AtomGPT Structure Generation/Inference example with a model hosted on Huggingface. |


[Open in Google Colab]: https://colab.research.google.com/assets/colab-badge.svg

For other notebook example, see [here](https://github.com/JARVIS-Materials-Design/jarvis-tools-notebooks)



For similar other notebook examples, see [JARVIS-Tools-Notebook Collection](https://github.com/JARVIS-Materials-Design/jarvis-tools-notebooks)



Expand All @@ -66,7 +74,8 @@ For other notebook example, see [here](https://github.com/JARVIS-Materials-Desig
1. [AtomGPT: Atomistic Generative Pretrained Transformer for Forward and Inverse Materials Design](https://pubs.acs.org/doi/full/10.1021/acs.jpclett.4c01126)
2. [ChemNLP: A Natural Language Processing based Library for Materials Chemistry Text Data](https://github.com/usnistgov/chemnlp)
3. [JARVIS-Leaderboard](https://pages.nist.gov/jarvis_leaderboard)

4. [NIST-JARVIS Infrastructure](https://jarvis.nist.gov/)

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How to contribute
-----------------
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