Surfaces and Interfaces at the Nanoscale (@SINGROUP)
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SINGROUP

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Top repositories

1

dscribe

DScribe is a python package for creating machine learning descriptors for atomistic systems.
C++
362
star
2

pycp2k

Python Cp2k interface
Python
79
star
3

SOAPLite

Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.
C
41
star
4

MutualInformation

Mutual Information codes
Python
29
star
5

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.
Python
23
star
6

PyVAFM

Python Virtual Atomic Force Microscope
Python
13
star
7

VASP

Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.
Shell
12
star
8

Graph-AFM

Machine learning molecule graphs from atomic force microscopy images.
Python
12
star
9

Auto-CO-AFM

Automatic evaluator of the CO-functionalized tips in Atomic Force Microscopy
Jupyter Notebook
9
star
10

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.
Jupyter Notebook
8
star
11

Potential_solver

A Python module for solving electrostatic potential of a distribution of point charges using periodic boundary conditions.
Python
6
star
12

lammpser

Bottom-up topology maker for LAMMPS
Python
5
star
13

ED-AFM

Electrostatic Discovery Atomic Force Microscopy
Python
4
star
14

CP2k_mtools

This Python package is intended to help running multiple CP2k calculations for the same system or multiple similar systems.
Python
3
star
15

critcatworks

Workflow manager for DFT simulations on nanocluster databases using Fireworks
Python
3
star
16

cluskit

Mathematica
3
star
17

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.
Python
2
star
18

Topobuilder

Python
2
star
19

DensityTools

Tools to ease density generation and predictions from MD runs
Python
2
star
20

Bader_charges

Simple script that takes charges from a Bader analysis and converts them to effective charges based on the valence electrons in the pseudopotential.
Python
2
star
21

Runner

Tools to easly schedule atomistic simulation workflow
Python
1
star
22

ml-spm

Machine learning for scanning probe microscopy
Python
1
star
23

ASD-AFM

Automated Structure Discovery in Atomic Force Microscopy
Python
1
star
24

triton

Scripts for working with the Triton cluster.
Python
1
star
25

MechAFM

Mechanical AFM (implementation based on Hapala et al., Phys. Rev. B, 90:085421, 2014)
C++
1
star
26

ProbeParticle_workflow

A workflow for double ProbeParticle method using OpenCL and complex_tip branch of ProbeParticle method
Jupyter Notebook
1
star