materials science

SMARTree is an easy to use drag and build GUI that allows the creation of content trees that describe your data in a format you like.

You can create trees that describe materials, equipment, processes, models, test standards or whatever your organization needs.

SMART Tags catalog your trees and connects data between trees for cross referencing and embedded modeling.

docs : https://app.readthedocs.org/projects/pydyna

ARPES simulation based on tight-binding and single electron photoemission picture

a demonstrator for mapping with rdf-diagrams based on the alloy-development process

CalcTroll is designed for keeping track of atomic-scale materials calculations.

Thermodynamic solver for ferroic and quantum materials.

A plugin to interface CASTEP with AiiDA (Automated Interactive Infrastructure and Database for Computational Science).

Optimization of irradiation conditions with SRIM

A package for finding minimum energy path and transition state, for FHI-aims (https://fhi-aims.org/): This project aims to provide an all-in-one package for various flavours of the chain of states methods for finding the minimum energy path(MEP). Currently the nudged elastic band method (NEB), the string method, and the growing string method are included. Originally developed by Yingyu Yao ( https://github.com/yingyuyao/aimsChain )

SC-MD: A Shift/Collapse (SC) Hybrid MPI/OpenMP/GPU/MIC Molecular Dynamics Code for Many-Body Potentials

SC-MD is a fast and highly scalable molecular dynamics (MD) simulator specialized for many-body potential on large-scale computing platforms.