Surfaces and Interfaces at the Nanoscale

dscribe

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

pycp2k

Python Cp2k interface

SOAPLite

Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.

MutualInformation

Mutual Information codes

matid

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.

PyVAFM

Python Virtual Atomic Force Microscope

VASP

Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.

Graph-AFM

Machine learning molecule graphs from atomic force microscopy images.

Atom_manipulation_with_RL

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.

Auto-CO-AFM

Automatic evaluator of the CO-functionalized tips in Atomic Force Microscopy

cluskit

critcatworks

Workflow manager for DFT simulations on nanocluster databases using Fireworks

ED-AFM

Electrostatic Discovery Atomic Force Microscopy

CP2k_mtools

This Python package is intended to help running multiple CP2k calculations for the same system or multiple similar systems.

DensityTools

Tools to ease density generation and predictions from MD runs

KPFM_FEM

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.

Topobuilder

ASD-AFM

Automated Structure Discovery in Atomic Force Microscopy

ml-spm

Machine learning for scanning probe microscopy

ProbeParticle_workflow

A workflow for double ProbeParticle method using OpenCL and complex_tip branch of ProbeParticle method

Runner

Tools to easly schedule atomistic simulation workflow

DFT_gridIO

Contains Python modules for efficient reading and writing of file formats containing values on a grid of points used by DFT codes.

Pysic

Modular package for atomistic simulations based on Python.

ASD-STM

Automated Structure Discovery for Scanning Tunneling Microscopy

crystalmap

KPFM_sim

A set of Python modules for running DFT level KPFM simulations using CP2k and storing the results to a relational database (SQLite).

mactravis

This repository is for testing macOS related issues with TravisCI.

sklearn_scripts

Scripts for running MLP and KRR using the python package scikitlearn.

TritonSpooler

A simple and flexible job spooler for Triton (or any other cluster/supercomputer)

xyz_analysis

Scripts for analyzing and processing xyz files.