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
A SEAMM plug-in for building supercells of periodic systems.
A SEAMM plug-in for setting the periodic (unit) cell.
A command-line tool and Mac App for opening Quantum ESPRESSO files with VESTA
repo for LLM for Materials and Chemistry Hackathon 2024
Package providing base types for representing/manipulating periodic crystal structures.
A SEAMM plug-in for data tables in a flowchart.
Code Implementation of Deep Generative Design of Porous Organic Cages via a Variational Autoencoder
The repository contains phase field codes using internal procedures. The codes are 2D and are not optimized
A SEAMM plug-in which provides loops in flowcharts.
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.
Density functional theory: Quantum Espresso & Projected Electronic Band Structure
CMSO - Computational Material Sample Ontology
A step for working with the molecular/crystal system in SEAMM
MPDD Calculator for Atomistic Line Graph Neural Network Deployment
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 for creating structures from a SMILES string.
Useful code for GPU simulations, data plotting, and automated data fitting
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