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@SINGROUP Surfaces and Interfaces at the Nanoscale

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    49 repositories

    • octopus-tip-guide

      Public
      Files to simulate a TERS metallic tip with TD-DFT, using the Octopus code.
      Python
      •
      MIT License
      •0•1•0•0•Updated Aug 4, 2026Aug 4, 2026

    • StyleTransAugment

      Public
      Improving atomic force microscopy structure discovery via style-translation
      machine-learningicewater
      machine-learningicewatercycleganppafmafm-simulation
      Python
      •
      GNU General Public License v3.0
      •0•0•1•0•Updated Jul 29, 2026Jul 29, 2026

    • SMARTERS

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Jul 20, 2026Jul 20, 2026

    • MAD-SURF

      Public
      Repository for work on General Machine Learning Interatomic Potential for molecular adsorption on metal surfaces-
      Python
      •
      Apache License 2.0
      •0•3•0•0•Updated May 14, 2026May 14, 2026

    • dscribe

      Public
      DScribe is a python package for creating machine learning descriptors for atomistic systems.
      pythonmachine-learningmaterials-science
      pythonmachine-learningmaterials-sciencedescriptorsatomistic-systems
      C++
      •
      Apache License 2.0
      •98•472•15•2•Updated Apr 18, 2026Apr 18, 2026

    • Runner

      Public
      Tools to easly schedule atomistic simulation workflow
      Python
      •
      Other
      •1•1•0•0•Updated Mar 3, 2025Mar 3, 2025

    • ml-spm

      Public
      Machine learning for scanning probe microscopy
      Python
      •
      MIT License
      •1•3•5•0•Updated Feb 6, 2025Feb 6, 2025

    • relationformer-hack

      Public
      21•1•1•0•Updated Dec 17, 2024Dec 17, 2024

    • AutoOSS

      Public template
      A software infrastructure to automate on-surface synthesis in STM
      Jupyter Notebook
      •
      MIT License
      •0•3•0•0•Updated Dec 13, 2024Dec 13, 2024

    • ASD-STM

      Public
      Automated Structure Discovery for Scanning Tunneling Microscopy
      Python
      •
      MIT License
      •0•2•2•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 analy…
      pythonclassificationdata-analysis
      pythonclassificationdata-analysismaterials-sciencehigh-throughput
      Python
      •
      Apache License 2.0
      •6•23•0•0•Updated Nov 28, 2023Nov 28, 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).
      dftspmcp2k
      dftspmcp2kelectrostatickpfm
      Python
      •
      GNU General Public License v3.0
      •0•1•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 …
      spmelectrostatickpfm
      spmelectrostatickpfm
      Python
      •
      GNU General Public License v3.0
      •2•4•1•0•Updated Jul 26, 2023Jul 26, 2023

    • Graph-AFM

      Public
      Machine learning molecule graphs from atomic force microscopy images.
      Python
      •1•13•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 emph…
      deep-reinforcement-learningpytorch
      deep-reinforcement-learningpytorch
      Jupyter Notebook
      •
      MIT License
      •2•16•1•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•6•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
      pythonpython-interfacecp2k
      Python
      •
      GNU Lesser General Public License v3.0
      •33•105•4•3•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
      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
      •4•10•0•0•Updated Nov 18, 2021Nov 18, 2021

    • PyVAFM

      Public
      Python Virtual Atomic Force Microscope
      spmkpfm
      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
      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•2•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-learning
      pythoncmachine-learningsoap
      C
      •
      GNU Lesser General Public License v3.0
      •8•45•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
      •2•5•0•0•Updated Aug 2, 2019Aug 2, 2019
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