Prediction of microstructural representativity from a single image
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 SEAMM plug-in for data tables in a flowchart.
A step for working with the molecular/crystal system in SEAMM
Density functional theory: Quantum Espresso & Projected Electronic Band Structure
Grand canonical optimization of grain boundary phases.
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 building periodic boxes of fluid using Packmol
A cookiecutter template for a plugin for SEAMM Flowcharts
Code Implementation of Deep Generative Design of Porous Organic Cages via a Variational Autoencoder
A command-line tool and Mac App for opening Quantum ESPRESSO files with VESTA
A plug-in for control parameters, e.g. command line arguments, for SEAMM
A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.
MPDD Calculator for Atomistic Line Graph Neural Network Deployment
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.
Read and write forcefields, assigns them to molecules, and create energy expressions.
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