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@sabia-group Simulations from Ab Initio Approaches Group

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    12 repositories

    • gensec

      Public
      A program for sampling the conformational space of flexible molecules with respect to specified surroundings.
      computational-chemistry
      Python
      •
      GNU Lesser General Public License v2.1
      •3•4•0•0•Updated Feb 8, 2025Feb 8, 2025

    • How-Tos

      Public
      This repository will host How-To examples by the group
      Python
      •0•0•0•3•Updated Feb 3, 2025Feb 3, 2025

    • i-pi

      Public
      i-PI: a universal force engine
      Python
      •117•3•0•0•Updated Jan 23, 2025Jan 23, 2025

    • SALTER

      Public
      Hosting the SALTER code for future reproducibility of results
      Python
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Oct 31, 2024Oct 31, 2024

    • How-Tos_RemoteDevMPCDF

      Public
      Remote development tutorials and tips, making our lifes easier.
      0•0•0•0•Updated Oct 16, 2024Oct 16, 2024

    • TERS_Tutorial

      Public
      Small Tutorial to find TERS image of C6H6
      Jupyter Notebook
      •2•1•0•0•Updated Sep 15, 2024Sep 15, 2024

    • Paper-SALTER-examples

      Public
      Training and reference data from SALTER original paper.
      0•0•0•0•Updated Sep 13, 2023Sep 13, 2023

    • miscellaneous

      Public archive
      Here I propose to gather useful scripts doing nontrivial tasks which other people might have a need for.
      Python
      •1•2•0•0•Updated Jul 10, 2023Jul 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.
      Python
      •2•3•0•0•Updated Nov 9, 2021Nov 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.
      Jupyter Notebook
      •2•0•0•0•Updated Sep 5, 2019Sep 5, 2019

    • Code-1D-Sch-solver

      Public
      Solves the 1D Schroedinger equation for a selected 1D potentials
      Fortran
      •0•0•0•0•Updated Apr 17, 2019Apr 17, 2019

    • Code-latticeexpansion

      Public
      Python code to calculate the lattice expansion of any (noncubic) crystal, based on phonon calculations.
      Python
      •0•3•0•0•Updated Apr 17, 2019Apr 17, 2019