Variational Autoencoder for Materials Optimization
- python >= 3.4.x
- numpy >= 1.11.x
- scipy >= 0.18.x
- pandas >= 1.11.x
- tensorflow >= 1.x
- keras >= 2.x
- combo development version
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Install COMBO with the develop version
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Download or clone the github repository, e.g.
git clone https://github.com/tsudalab/combo.git git checkout develop
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Run setup.py install
cd combo python setup.py install
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Install TensorFlow
- Install the tensorflow suitable for your machine according to the install guide shown in https://www.tensorflow.org/install/
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Install Keras
pip3 install keras
- run encoder_Si-Ge.ipynb in order to learn the variational encoder
- run vamo_Si-Ge.ipynb for searching the structure with the maximum templature