Repositories list

• dscribe

  Public
  DScribe is a python package for creating machine learning descriptors for atomistic systems.

  machine-learningmaterials-sciencedescriptors+ 2pythonatomistic-systems

  C++

  •

  Apache License 2.0

  •90•406•7•0•Updated Dec 17, 2024Dec 17, 2024

• relationformer-hack

  Public
  16•0•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•1•0•0•Updated Dec 13, 2024Dec 13, 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-analysis+ 2materials-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).

  dftspmcp2k+ 2electrostatickpfm

  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

  •28•91•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-learning+ 1soap

  C

  •

  GNU Lesser General Public License v3.0

  •9•44•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•18•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