https://github.com/CrawfordGroup/MLQM

Machine-learning quantum mechanics
https://github.com/CrawfordGroup/MLQM

Last synced: 3 months ago
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Machine-learning quantum mechanics

• Host: GitHub
• URL: https://github.com/CrawfordGroup/MLQM
• Owner: CrawfordGroup
• License: lgpl-3.0
• Created: 2020-02-25T18:34:26.000Z (over 4 years ago)
• Default Branch: master
• Last Pushed: 2020-09-17T18:39:18.000Z (about 4 years ago)
• Last Synced: 2024-06-29T12:34:59.814Z (5 months ago)
• Language: Python
• Size: 1.33 MB
• Stars: 9
• Watchers: 1
• Forks: 4
• Open Issues: 3
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# MLQM: Machine-learning quantum mechanics

A python module centered around developing, testing, and deploying machine-learning algorithms to quantum chemical datasets. We have a focus on wave function-based descriptors, with capabilities for building representations from ab initio electronic structure data such as wave function amplitudes or reduced density matrices. 

Beyond representation generation, some `scikit-learn` functions are wrapped for ease-of-use with the `Dataset` class, such as k-means clustering and kernel ridge regression. Defaults are chosen based on performance; however, additional options are available, and `scikit-learn` may also be used directly. See docstrings for details.

To install, run:

```python

pip install -e .

```

To test, run:

```python

py.test

```

from the base `mlqm/` directory.