A step in the workflow for custom Python code
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Updated
Dec 12, 2023 - Python
A step in the workflow for custom Python code
Web pages for SEAMM
A SEAMM plug-in for building supercells of periodic systems.
A SEAMM plug-in for setting the periodic (unit) cell.
repo for LLM for Materials and Chemistry Hackathon 2024
A SEAMM plug-in for data tables in a flowchart.
The JobServer for the SEAMM environment.
A step for working with the molecular/crystal system in SEAMM
A plug-in for control parameters, e.g. command line arguments, for SEAMM
A SEAMM plug-in for building crystals from prototypes.
The repository contains phase field codes using internal procedures. The codes are 2D and are not optimized
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations.
A SEAMM plug-in for creating structures from a SMILES string.
A SEAMM plug-in to read and write common formats in computational chemistry
Read and write forcefields, assigns them to molecules, and create energy expressions.
A SEAMM plug-in for building periodic boxes of fluid using Packmol
Contains the ipynb notebooks where I implemented the concepts taught in the Phase Field Modelling course on NPTEL in python
Notes of Computational Materials Science: From Algorithm principle to Code Implementation
A SEAMM plug-in which provides loops in flowcharts.
Add a description, image, and links to the computational-materials-science topic page so that developers can more easily learn about it.
To associate your repository with the computational-materials-science topic, visit your repo's landing page and select "manage topics."