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
Original implementation of CSPML
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.
The repository contains phase field codes using internal procedures. The codes are 2D and are not optimized
Read and write forcefields, assigns them to molecules, and create energy expressions.
Useful code for GPU simulations, data plotting, and automated data fitting
This module contains a class for treating kernel mean descriptor (KMD), and a function for generating descriptors with summary statistics. This is an original implementation of KMD.
A SEAMM plug-in for building supercells of periodic systems.
A SEAMM plug-in which provides loops in flowcharts.
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.
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