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@SINGROUP Surfaces and Interfaces at the Nanoscale

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    43 repositories

    • dscribe

      Public
      DScribe is a python package for creating machine learning descriptors for atomistic systems.
      machine-learningmaterials-sciencedescriptorspythonatomistic-systems
      C++
      •
      Apache License 2.0
      •89•397•7•0•Updated Aug 20, 2024Aug 20, 2024

    • ml-spm

      Public
      Machine learning for scanning probe microscopy
      Python
      •
      MIT License
      •0•1•5•0•Updated Apr 23, 2024Apr 23, 2024

    • ASD-STM

      Public
      Automated Structure Discovery for Scanning Tunneling Microscopy
      Python
      •
      MIT License
      •0•1•1•0•Updated Apr 22, 2024Apr 22, 2024

    • matid

      Public archive
      MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers in the automated analysis and labeling of atomistic datasets.
      pythonclassificationdata-analysismaterials-sciencehigh-throughput
      Python
      •
      Apache License 2.0
      •6•23•0•0•Updated Nov 28, 2023Nov 28, 2023

    • Runner

      Public
      Tools to easly schedule atomistic simulation workflow
      Python
      •
      Other
      •1•1•0•0•Updated Nov 8, 2023Nov 8, 2023

    • ProbeParticle_workflow

      Public
      A workflow for double ProbeParticle method using OpenCL and complex_tip branch of ProbeParticle method
      Jupyter Notebook
      •1•1•0•0•Updated Oct 20, 2023Oct 20, 2023

    • KPFM_sim

      Public
      A set of Python modules for running DFT level KPFM simulations using CP2k and storing the results to a relational database (SQLite).
      dftspmcp2kelectrostatickpfm
      Python
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Aug 1, 2023Aug 1, 2023

    • KPFM_FEM

      Public
      This Python package is intended to help running finite element method (FEM) calculations related to modeling the macroscopic part of the KPFM probe and storing the results.
      spmelectrostatickpfm
      Python
      •
      GNU General Public License v3.0
      •2•2•1•0•Updated Jul 26, 2023Jul 26, 2023

    • Graph-AFM

      Public
      Machine learning molecule graphs from atomic force microscopy images.
      Python
      •1•12•0•0•Updated May 25, 2023May 25, 2023

    • Atom_manipulation_with_RL

      Public
      Autonomous atom manipulation - in this project, we use deep reinforcement learning algorithms including soft actor-critic, hindsight experience replay, and emphasize recent experience replay to automatize atom manipulation in the Createc scanning tunneling microscope system.
      deep-reinforcement-learningpytorch
      Jupyter Notebook
      •
      MIT License
      •1•12•0•0•Updated Mar 6, 2023Mar 6, 2023

    • crystalmap

      Public archive
      Python
      •0•0•0•11•Updated Mar 2, 2023Mar 2, 2023

    • ED-AFM

      Public
      Electrostatic Discovery Atomic Force Microscopy
      Python
      •
      MIT License
      •2•4•0•1•Updated Dec 15, 2022Dec 15, 2022

    • DensityTools

      Public
      Tools to ease density generation and predictions from MD runs
      Python
      •
      GNU Lesser General Public License v3.0
      •1•2•0•0•Updated Aug 17, 2022Aug 17, 2022

    • pycp2k

      Public
      Python Cp2k interface
      pythonpython-interfacecp2k
      Python
      •
      GNU Lesser General Public License v3.0
      •27•86•3•0•Updated Jun 7, 2022Jun 7, 2022

    • CP2k_mtools

      Public
      This Python package is intended to help running multiple CP2k calculations for the same system or multiple similar systems.
      dftcp2k
      Python
      •
      GNU General Public License v3.0
      •1•3•0•0•Updated Feb 25, 2022Feb 25, 2022

    • Auto-CO-AFM

      Public
      Automatic evaluator of the CO-functionalized tips in Atomic Force Microscopy
      Jupyter Notebook
      •
      MIT License
      •2•9•0•0•Updated Nov 18, 2021Nov 18, 2021

    • PyVAFM

      Public
      Python Virtual Atomic Force Microscope
      spmkpfm
      Python
      •
      Other
      •1•13•3•0•Updated May 27, 2021May 27, 2021

    • DFT_gridIO

      Public
      Contains Python modules for efficient reading and writing of file formats containing values on a grid of points used by DFT codes.
      dftvaspcp2k
      Python
      •
      GNU General Public License v3.0
      •1•0•0•0•Updated Jan 14, 2021Jan 14, 2021

    • critcatworks

      Public
      Workflow manager for DFT simulations on nanocluster databases using Fireworks
      Python
      •
      GNU General Public License v3.0
      •0•4•0•0•Updated May 27, 2020May 27, 2020

    • ASD-AFM

      Public
      Automated Structure Discovery in Atomic Force Microscopy
      Python
      •
      MIT License
      •0•1•0•0•Updated May 19, 2020May 19, 2020

    • xyz_analysis

      Public
      Scripts for analyzing and processing xyz files.
      Shell
      •1•0•0•2•Updated Feb 18, 2020Feb 18, 2020

    • SOAPLite

      Public archive
      Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.
      pythoncmachine-learningsoap
      C
      •
      GNU Lesser General Public License v3.0
      •9•43•0•0•Updated Aug 13, 2019Aug 13, 2019

    • TritonSpooler

      Public
      A simple and flexible job spooler for Triton (or any other cluster/supercomputer)
      Python
      •
      MIT License
      •0•0•0•0•Updated Aug 13, 2019Aug 13, 2019

    • cluskit

      Public
      Mathematica
      •
      GNU Lesser General Public License v3.0
      •1•4•0•0•Updated Aug 2, 2019Aug 2, 2019

    • mactravis

      Public
      This repository is for testing macOS related issues with TravisCI.
      Python
      •0•0•0•0•Updated Jun 26, 2019Jun 26, 2019

    • VASP

      Public
      Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.
      Shell
      •9•14•1•0•Updated Feb 21, 2019Feb 21, 2019

    • Topobuilder

      Public
      molecular-dynamicslammps
      Python
      •0•2•0•0•Updated Dec 14, 2018Dec 14, 2018

    • sklearn_scripts

      Public
      Scripts for running MLP and KRR using the python package scikitlearn.
      Python
      •0•0•0•0•Updated Sep 3, 2018Sep 3, 2018

    • MutualInformation

      Public
      Mutual Information codes
      Python
      •
      GNU Lesser General Public License v3.0
      •8•30•0•0•Updated Jun 29, 2018Jun 29, 2018

    • Pysic

      Public
      Modular package for atomistic simulations based on Python.
      atomistic-simulations
      Fortran
      •
      GNU Lesser General Public License v3.0
      •0•0•0•0•Updated Sep 21, 2017Sep 21, 2017