sabia-group
Compilation of software developed at the SAbIA group
Max Planck Institute for the Structure and Dynamics of Matter
Pinned Repositories
Code-1D-Sch-solver
Solves the 1D Schroedinger equation for a selected 1D potentials
Code-FreeEnergyGPR
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.
Code-KRR_polar
A kernel ridge regression (with Gaussian kernels) approach to predict polarizability tensors, for calculating Raman spectra of molecules and crystals.
Code-latticeexpansion
Python code to calculate the lattice expansion of any (noncubic) crystal, based on phonon calculations.
gensec
A program for sampling the conformational space of flexible molecules with respect to specified surroundings.
i-pi
i-PI: a universal force engine
miscellaneous
Here I propose to gather useful scripts doing nontrivial tasks which other people might have a need for.
Paper-SALTER-examples
Training and reference data from SALTER original paper.
TERS_Tutorial
Small Tutorial to find TERS image of C6H6
sabia-group's Repositories
sabia-group/Code-FreeEnergyGPR
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-latticeexpansion
Python code to calculate the lattice expansion of any (noncubic) crystal, based on phonon calculations.
sabia-group/gensec
A program for sampling the conformational space of flexible molecules with respect to specified surroundings.
sabia-group/i-pi
i-PI: a universal force engine
sabia-group/miscellaneous
Here I propose to gather useful scripts doing nontrivial tasks which other people might have a need for.
sabia-group/TERS_Tutorial
Small Tutorial to find TERS image of C6H6
sabia-group/Code-1D-Sch-solver
Solves the 1D Schroedinger equation for a selected 1D potentials
sabia-group/Code-KRR_polar
A kernel ridge regression (with Gaussian kernels) approach to predict polarizability tensors, for calculating Raman spectra of molecules and crystals.
sabia-group/Paper-SALTER-examples
Training and reference data from SALTER original paper.