Chemical VAE |
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Chemical Variational Autoencoder (chemical_VAE) is a free, open-source software for machine learning of molecular properties. |
DeePMD-kit |
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DeePMD-kit is an open-source package for constructing deep-neural network (DNN) representations of the interatomic potential energy surface (PES) derived from ab-initio data. |
Minima-Preserving Neural Network |
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Minima-Preserving Neural Network (MPNN) is a small Python library which builds an approximation of a potential energy surface given while respecting local minima locations and values provided by the user. |
SorbMetaML |
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an openāsource meta-learning model for the prediction of unary adsorption for nanoporous materials based on example adsorption data for a material |
SorbNet |
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SorbNet is a free, open-source deep neural network for the prediction of adsorption data for binary mixtures over large temperature and pressure ranges that can be used to optimize adsorption/desorption conditions. |
SupramolecularVAE |
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SupramolecularVAE is an open-source multi-component variational autoencoder for the property-guided inverse design of reticular frameworks including metal-organic frameworks and covalent-organic frameworks. |