Density functional theory: Quantum Espresso & Projected Electronic Band Structure
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Updated
Feb 2, 2021 - Python
Density functional theory: Quantum Espresso & Projected Electronic Band Structure
Phase-field code in MATLAB to solve the phase-field model of Fan & Chen for Grain Growth phenomena in 2D
Contains the ipynb notebooks where I implemented the concepts taught in the Phase Field Modelling course on NPTEL in python
Helpers for working with pymatgen structure graphs.
A cookiecutter template for a plugin for SEAMM Flowcharts
This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational materials science
A step for working with the molecular/crystal system in SEAMM
A SEAMM plug-in for building crystals from prototypes.
A SEAMM plug-in for setting the periodic (unit) cell.
A SEAMM plug-in for building supercells of periodic systems.
A SEAMM plug-in for creating structures from a SMILES string.
A SEAMM plug-in for data tables in a flowchart.
AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.
A plug-in for control parameters, e.g. command line arguments, for SEAMM
A step in the workflow for custom Python code
Code Implementation of Deep Generative Design of Porous Organic Cages via a Variational Autoencoder
The JobServer for the SEAMM environment.
A Virtual Machine for computational materials science
A command-line tool and Mac App for opening Quantum ESPRESSO files with VESTA
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