Simulations from Ab Initio Approaches Group
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- Max Planck Institute for the Structure and Dynamics of Matter
- https://www.mpsd.mpg.de/research/groups/sabia
- @mpsd_sabia
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Code-latticeexpansion
Code-latticeexpansion PublicPython code to calculate the lattice expansion of any (noncubic) crystal, based on phonon calculations.
Python 3
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Code-FreeEnergyGPR
Code-FreeEnergyGPR PublicThis is a full functional part of the free energy prediction code that allows for generating soap descriptors, optimization of the model parameter of prediction.
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miscellaneous
miscellaneous Public archiveHere I propose to gather useful scripts doing nontrivial tasks which other people might have a need for.
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Repositories
- miscellaneous Public archive
Here I propose to gather useful scripts doing nontrivial tasks which other people might have a need for.
sabia-group/miscellaneous’s past year of commit activity - Code-FreeEnergyGPR Public
This is a full functional part of the free energy prediction code that allows for generating soap descriptors, optimization of the model parameter of prediction.
sabia-group/Code-FreeEnergyGPR’s past year of commit activity - Code-KRR_polar Public
A kernel ridge regression (with Gaussian kernels) approach to predict polarizability tensors, for calculating Raman spectra of molecules and crystals.
sabia-group/Code-KRR_polar’s past year of commit activity
