README.md

---
license: other
task_categories:
  - tabular-regression
  - tabular-classification
tags:
  - materials-science
  - chemistry
  - foundry-ml
  - scientific-data
size_categories:
  - 1K<n<10K
---

# Machine-learning prediction of thermal expansion coefficient for perovskite oxides with experimental validation

Dataset containing 137 perovskite thermal expansion coefficients from experiment

## Dataset Information

- **Source**: [Foundry-ML](https://github.com/MLMI2-CSSI/foundry)
- **DOI**: [10.18126/avvr-p174](https://doi.org/10.18126/avvr-p174)
- **Year**: 2023
- **Authors**: McGuinness, Kevin P., Oliynyk, Anton O., Lee, Sangjoon, Molero-Sanchez, Beatriz, Addo, Paul Kwesi
- **Data Type**: tabular

### Fields

| Field | Role | Description | Units |
|-------|------|-------------|-------|
| Composition | input | Material composition with sites |  |
| Initial Temperature (degC) | input | Initial temperature | degC |
| Final Temperature (degC) | input | Final temperature | degC |
| TEC (x10^-6 K^-1) | target | Thermal expansion coefficient | K^-1 |


### Splits

- **train**: train


## Usage

### With Foundry-ML (recommended for materials science workflows)

```python
from foundry import Foundry

f = Foundry()
dataset = f.get_dataset("10.18126/avvr-p174")
X, y = dataset.get_as_dict()['train']
```

### With HuggingFace Datasets

```python
from datasets import load_dataset

dataset = load_dataset("Dataset_perovskite_tec")
```

## Citation

```bibtex
@misc{https://doi.org/10.18126/avvr-p174
doi = {10.18126/avvr-p174}
url = {https://doi.org/10.18126/avvr-p174}
author = {McGuinness, Kevin P. and Oliynyk, Anton O. and Lee, Sangjoon and Molero-Sanchez, Beatriz and Addo, Paul Kwesi}
title = {Machine-learning prediction of thermal expansion coefficient for perovskite oxides with experimental validation}
keywords = {machine learning, foundry}
publisher = {Materials Data Facility}
year = {root=2023}}
```

## License

other

---

*This dataset was exported from [Foundry-ML](https://github.com/MLMI2-CSSI/foundry), a platform for materials science datasets.*