Metadata-Version: 2.4
Name: groovemat
Version: 0.9.2
Summary: move your atoms into place!
Home-page: https://github.com/isaac-perez7053/groovemat
Author: Isaac Perez; Thomas Wing
Author-email: Isaac Perez <iperez@g.hmc.edu>
Classifier: Development Status :: 4 - Beta
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Python: >=3.8
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: pymatgen>=2023.7.20
Requires-Dist: numpy>=1.21
Requires-Dist: scipy>=1.7
Requires-Dist: pyyaml>=6.0
Requires-Dist: click>=8.0
Requires-Dist: matplotlib>=3.5
Requires-Dist: matgl
Provides-Extra: dev
Requires-Dist: black>=22.3; extra == "dev"
Dynamic: license-file

# GrooveMat

Get your atoms moving!

## Overview

This software package uses the Crystal Graph Convolutional Neural Networks (CGCNN) framework and M3gnet to create an un-supervised GNN that converges the internal degrees of freedom of a crystal lattice. The package is very simple, allowing you to train the model and predict converged cif files! 

## Download

To download disco, use the command below

```
pip install groovemat
```

To get an overview of the commands, run the following command

```
groovemat --help
```

## Results

Below is a table containing some of the results gathered from the program.

| CIF ID     | Mean Error (Å) | Max Error (Å) |
| :---------- | :--------------: | -------------: |
| Nd1 In1 O3 | 0.0087         | 0.0125        |
| Np1 Be1 O3 | 0.0061         | 0.0074        |
| Mn3 Au1 N1 | 0.0039         | 0.0076        |
| Na1 Li1 O3 | 0.0077         | 0.0095        |
| La1 Cr1 O3 | 0.0088         | 0.0135        |



# Download

```
pip install groovemat
```

