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@sabia-group

Simulations from Ab Initio Approaches Group

Compilation of software developed at the SAbIA group

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  1. Code-latticeexpansion Code-latticeexpansion Public

    Python code to calculate the lattice expansion of any (noncubic) crystal, based on phonon calculations.

    Python 3

  2. gensec gensec Public

    A program for sampling the conformational space of flexible molecules with respect to specified surroundings.

    Python 3 3

  3. Code-FreeEnergyGPR 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.

    Python 3 2

  4. miscellaneous miscellaneous Public archive

    Here I propose to gather useful scripts doing nontrivial tasks which other people might have a need for.

    Python 2 1

  5. i-pi i-pi Public

    Forked from i-pi/i-pi

    i-PI: a universal force engine

    Python 2

  6. TERS_Tutorial TERS_Tutorial Public

    Small Tutorial to find TERS image of C6H6

    Jupyter Notebook 1 2

Repositories

Showing 9 of 9 repositories
  • i-pi Public Forked from i-pi/i-pi

    i-PI: a universal force engine

    sabia-group/i-pi’s past year of commit activity
    Python 2 115 0 0 Updated Jun 28, 2024
  • gensec Public

    A program for sampling the conformational space of flexible molecules with respect to specified surroundings.

    sabia-group/gensec’s past year of commit activity
    Python 3 LGPL-2.1 3 0 0 Updated Oct 10, 2023
  • Paper-SALTER-examples Public

    Training and reference data from SALTER original paper.

    sabia-group/Paper-SALTER-examples’s past year of commit activity
    0 0 0 0 Updated Sep 13, 2023
  • TERS_Tutorial Public

    Small Tutorial to find TERS image of C6H6

    sabia-group/TERS_Tutorial’s past year of commit activity
    Jupyter Notebook 1 2 0 0 Updated Aug 3, 2023
  • 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
    Python 2 1 0 0 Updated Jul 10, 2023
  • 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
    Python 3 2 0 0 Updated Nov 9, 2021
  • 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
    Jupyter Notebook 0 2 0 0 Updated Sep 5, 2019
  • Code-1D-Sch-solver Public

    Solves the 1D Schroedinger equation for a selected 1D potentials

    sabia-group/Code-1D-Sch-solver’s past year of commit activity
    Fortran 0 0 0 0 Updated Apr 17, 2019
  • Code-latticeexpansion Public

    Python code to calculate the lattice expansion of any (noncubic) crystal, based on phonon calculations.

    sabia-group/Code-latticeexpansion’s past year of commit activity
    Python 3 0 0 0 Updated Apr 17, 2019

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