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ml-evs May 5, 2023
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ml-evs Jun 8, 2023
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Expand Up @@ -43,7 +43,7 @@ page](https://optimade.org/#get-involved).
### Contributors

- [Matthew Evans](https://ml-evs.science), *UCLouvain* (repository and
general exercises)
general exercises, `optimade-python-tools` exercise and projects)
- [Matthew Horton](https://github.com/mkhorton), *LBNL* (`pymatgen`
exercise)
- [Evgeny Blokhin](https://tilde.pro), *Tilde Materials Informatics*
Expand Down Expand Up @@ -120,9 +120,15 @@ above tools!

</div>

<div class="cell markdown">
<div class="cell markdown" tags="[]">

## Exercises

</div>

## Exercise 1
<div class="cell markdown" jp-MarkdownHeadingCollapsed="true" tags="[]">

### Exercise 1

</div>

Expand Down Expand Up @@ -249,9 +255,9 @@ exchanging materials data" (2021)

</div>

<div class="cell markdown">
<div class="cell markdown" jp-MarkdownHeadingCollapsed="true" tags="[]">

## Exercise 2
### Exercise 2

</div>

Expand Down Expand Up @@ -288,9 +294,9 @@ ternary phases.

</div>

<div class="cell markdown">
<div class="cell markdown" jp-MarkdownHeadingCollapsed="true" tags="[]">

## Exercise 3 (pymatgen)
### Exercise 3 (pymatgen)

</div>

Expand All @@ -310,9 +316,9 @@ Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.

</div>

<div class="cell markdown">
<div class="cell markdown" jp-MarkdownHeadingCollapsed="true" tags="[]">

## Exercise 4
### Exercise 4

</div>

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</div>

<div class="cell markdown">
<div class="cell markdown" jp-MarkdownHeadingCollapsed="true" tags="[]">

## Exercise 5
### Exercise 5

</div>

Expand All @@ -377,9 +383,9 @@ Some potential prompts:

</div>

<div class="cell markdown">
<div class="cell markdown" jp-MarkdownHeadingCollapsed="true" tags="[]">

## Exercise 6 (AFLOW)
### Exercise 6 (AFLOW)

</div>

Expand All @@ -405,9 +411,9 @@ prefix to the keyword: `_aflow_aflow_prototype_label_relax`.

</div>

<div class="cell markdown">
<div class="cell markdown" jp-MarkdownHeadingCollapsed="true" tags="[]">

## Exercise 7 (OQMD)
### Exercise 7 (OQMD)

</div>

Expand All @@ -429,9 +435,13 @@ Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.

</div>

<div class="cell markdown">
<div class="cell markdown" jp-MarkdownHeadingCollapsed="true" tags="[]">

### Exercise 8 (optimade-python-tools)

</div>

## Exercise 8 (optimade-python-tools)
<div class="cell markdown" tags="[]">

This example explores the use of optimade-python-tools for querying and
serving OPTIMADE data. The notebook is available at
Expand All @@ -444,11 +454,78 @@ Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.

</div>

<div class="cell markdown" tags="[]">

## Projects

</div>

<div class="cell markdown">

# Appendix
These projects were introduced as part of the 2023 annual workshop and
give some suggestions about short/medium-length projects that make use
of OPTIMADE.

</div>

<div class="cell markdown" jp-MarkdownHeadingCollapsed="true" tags="[]">

### Project Idea 1: Creating an OPTIMADE API for an existing dataset

</div>

<div class="cell markdown" tags="[]">

Take an atomistic/materials dataset you work with or are publishing and
create an OPTIMADE API for the data.

- Would this dataset be useful to the broader community?
- What value does being able to filter on the data in a uniform way
bring?
- Can you use any of the OPTIMADE client tools to explore your data in a
new way?

</div>

<div class="cell markdown" jp-MarkdownHeadingCollapsed="true" tags="[]">

### Project Idea 2: Creating new tools for exploring OPTIMADE API data

</div>

<div class="cell markdown">

### Project Idea 3: Inorganic powder XRD screening with OPTIMADE structures

</div>

<div class="cell markdown">

### Project Idea 4: Construct a phase diagram using OPTIMADE data

</div>

<div class="cell markdown">

### Project Idea 5: Data mining of OPTIMADE APIs against structural descriptors

</div>

<div class="cell markdown">

### Project Idea 6: Comparing low-dimensioanl representations of compositional spaces of different OPTIMADE APIs

</div>

<div class="cell markdown" tags="[]">

## Appendix

</div>

<div class="cell markdown" jp-MarkdownHeadingCollapsed="true" tags="[]">

## Example Python code
### Example Python code

You may find the following Python code snippets useful in the above
exercises. This document can be opened as a Jupyter notebook using the
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