Author: Liam Huber
ClusterGB is a set of Python scripts designed to facilitate easy calculations of planar grain boundaries (GBs) using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). In order to accommodate even low-symmetry boundaries, ClusterGB uses vacuum clusters to eliminate the need for periodic boundary conditions.
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Authors: Franz Roters & Martin Diehl
At the core of DAMASK is a flexible and hierarchically structured model of material point behavior for the solution of elastoplastic boundary value problems along with damage and thermal physics. Its main purpose is the simulation of crystal plasticity within a finite-strain continuum mechanical framework.
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Author: Ye Wei
Crystallographic Indexing of Atom Probe Datasets Using Machine-Learning Algorithms and grain boundary tracking in atom probe Al bicrystal
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Author: Zongrui Pei
Generate atomic structures for common defects in materials
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Author: Sherri Hadian
This python package helps you create orthogonal grain boundary supercells for atomistic calculations. The code is based on the coincident site lattice (CSL) formulations for cubic materials (sc, bcc, fcc, diamond).
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Authors: Sixten Boeck & Christoph Freysoldt
S/PHI/nX is a C++ library for materials simulation, mostly electronic-structure theory. It also is a program (sphinx) to perform such simulations using density-functional theory, and k.p theory. In addition, the package offers dozens of specialized programs (add-ons) for smaller tasks related to setup, analysis, post-processing, and other types of simulations.
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Author: Markus Kühbach
Strong scaling distributed- and shared-memory CPU-parallelized tools for mining Atom Probe Tomography data and GPU-parallelized Atom Probe Crystallography tools.
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Author: Luv Sharma
This code is useful for post processing the atom probe tomography (APT) data. Currently it has the functionality to substract the defined background ranges in the APT mass spectrum and disentangle the defined overlaps. Currently its structure works is suitable only for CdS/Cu(In,Ga)Se_2
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Authors: Jan Janssen, Sudarsan Surendralal, Osamu Waseda, Liam Huber, Jörg Neugebauer
To orchestrate the method development in the CM department and to integrate the existing methods in a common platform the CM department has developed a Python based framework called pyiron. It provides all the tools needed to interactively explore, implement, and run complex simulation protocols that require to combine different computer codes and to run thousands of separate calculations on high-performance computer clusters.
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Author: Michael Ashton
Pyrho is a small real-space DFT code written in Python. It is not built to be super-fast or super-scalable, but rather to be super-readable.
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Author: Ning Wang
Automatic segmentation of Scanning Transmission Electron Microscope (STEM) images based on the local-correlation-map descriptor
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Authors: David Mercier & Claudio Zambaldi
The Matlab toolbox STABiX provides a unique and simple way to analyse slip transmission in a bicrystal. Graphical User Interfaces (GUIs) are implemented in order to import EBSD results, and to represent and quantify grain boundary slip resistance. Key parameters, such as the number of phases, crystal structure (fcc, bcc, or hcp), and slip families for calculations, are set by the user. With this information, grain boundaries are plotted and color coded according to the m factor that quantifies the geometrical compatibility of the slip planes normals and Burgers vectors of incoming and outgoing slip systems. Other potential functions that could assess the potential to develop damage are implemented (e.g. residual Burgers vector and N factor, resolved shear stress, misorientation...).
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Author: Niels Cautaerts
TEMMETA is a library for transmission electron microscopy (TEM) (meta)data manipulation. The aim is to offer a one stop place for very basic to intermediate level operations on (S)TEM data, and be a kind of python version of ImageJ + Digital Micrograph + Velox.
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Author: Yuji Ikeda
Band unfolding for phonons
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