catgo-LRG

AI-driven workbench for computational materials science — interactive 3D structure viewer, natural-language CatBot assi…

TypeScript★ 176

asecatalysiscomputational-chemistrycp2kdfthpcllm-agentmaterials-science

h@Hello-QM++

RadonPy

RadonPy is a Python library to automate physical property calculations for polymer informatics.

Python★ 273

data-driven-designdata-sciencehigh-throughput-computinglammpsmaterials-informaticsmaterials-sciencemodelingmolecular-dynamics

r@RadonPy++

matterviz

Interactive browser visualizations for materials science: crystal structures/molecules, trajectories, convex hulls, pha…

TypeScript★ 353

chemistryd3data-vizmaterials-scienceplottingsveltethreejs

j@janosh++

fipy

FiPy is a Finite Volume PDE solver written in Python

Python★ 637

materials-sciencemodelingpartial-differential-equationsphase-fieldscientific-computingscientific-computing-with-pythshared-memory-parallelsimulation

u@usnistgov++