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janosh committed Oct 23, 2023
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Expand Up @@ -26,11 +26,13 @@ Pretrained CHGNet achieves SOTA performance on materials stability prediction fr

## Example notebooks

| Notebooks | Links       | Descriptions |
| ------------------------------------------------------------------------------------------------------------------------ | --------------------------------------------------------------------------------------------------------------------------------------------- | ----------------------------------------------------------------------------------------------------------------------------------- |
| [**CHGNet Basics**](https://github.com/CederGroupHub/chgnet/blob/main/examples/basics.ipynb) | [![Open in Google Colab]](https://colab.research.google.com/github/CederGroupHub/chgnet/blob/main/examples/basics.ipynb) | Examples for loading pre-trained CHGNet, predicting energy, force, stress, magmom as well as running structure optimization and MD. |
| [**Tuning CHGNet**](https://github.com/CederGroupHub/chgnet/blob/main/examples/fine_tuning.ipynb) | [![Open in Google Colab]](https://colab.research.google.com/github/CederGroupHub/chgnet/blob/main/examples/fine_tuning.ipynb) | Examples of fine tuning the pretrained CHGNet to your system of interest. |
| [**Visualize Relaxation**](https://github.com/CederGroupHub/chgnet/blob/main/examples/crystaltoolkit_relax_viewer.ipynb) | [![Open in Google Colab]](https://colab.research.google.com/github/CederGroupHub/chgnet/blob/main/examples/crystaltoolkit_relax_viewer.ipynb) | Crystal Toolkit that visualizes atom positions, energies and forces of a structure during CHGNet relaxation. |
| Notebooks | Links       | Descriptions |
| -------------------------------------------------------------------------------------------------------------------------------------------------- | -------------------------------------------------------------------------------------------------------------------------------------------------------- | --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- |
| [**CHGNet Basics**](https://github.com/CederGroupHub/chgnet/blob/main/examples/basics.ipynb) | [![Open in Google Colab]](https://colab.research.google.com/github/CederGroupHub/chgnet/blob/main/examples/basics.ipynb) | Examples for loading pre-trained CHGNet, predicting energy, force, stress, magmom as well as running structure optimization and MD. |
| [**Tuning CHGNet**](https://github.com/CederGroupHub/chgnet/blob/main/examples/fine_tuning.ipynb) | [![Open in Google Colab]](https://colab.research.google.com/github/CederGroupHub/chgnet/blob/main/examples/fine_tuning.ipynb) | Examples of fine tuning the pretrained CHGNet to your system of interest. |
| [**Visualize Relaxation**](https://github.com/CederGroupHub/chgnet/blob/main/examples/crystaltoolkit_relax_viewer.ipynb) | [![Open in Google Colab]](https://colab.research.google.com/github/CederGroupHub/chgnet/blob/main/examples/crystaltoolkit_relax_viewer.ipynb) | Crystal Toolkit app that visualizes convergence of atom positions, energies and forces of a structure during CHGNet relaxation. |
| [**Phonon DOS + Bands**](https://github.com/JaGeo/TutorialAtomate2Forcefields/blob/main/atomate2_workflow_tutorial/phonon.ipynb) | [![Open in Google Colab]](https://colab.research.google.com/github/JaGeo/TutorialAtomate2Forcefields/blob/main/atomate2_workflow_tutorial/phonon.ipynb) | Use CHGNet with the [`atomate2` phonon workflow](https://github.com/materialsproject/atomate2/blob/3764841109840ccc4d1fec6a84af43f244641021/src/atomate2/forcefields/flows/phonons.py#L33) based on finite displacements as implemented in Phonopy to calculate phonon density of states and band structure for `Si` ([mp-149](https://legacy.materialsproject.org/materials/mp-149/#phonon-dispersion)). |
| [**Elastic tensor + bulk/shear modulus**](https://github.com/JaGeo/TutorialAtomate2Forcefields/blob/main/atomate2_workflow_tutorial/elastic.ipynb) | [![Open in Google Colab]](https://colab.research.google.com/github/JaGeo/TutorialAtomate2Forcefields/blob/main/atomate2_workflow_tutorial/elastic.ipynb) | Use CHGNet with the [`atomate2` elastic workflow](https://github.com/materialsproject/atomate2/blob/3764841109840ccc4d1fec6a84af43f244641021/src/atomate2/forcefields/flows/elastic.py#L17) based on a stress-strain approach to calculate elastic tensor and derived properties like bulk and shear modulus for `Si` ([mp-149](https://legacy.materialsproject.org/materials/mp-149/#elastic-tensor)). |

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

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