catgo-LRG

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

TypeScript★ 176

asecatalysiscomputational-chemistrycp2kdfthpcllm-agentmaterials-science

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pyiron

pyiron - an integrated development environment (IDE) for computational materials science.

Jupyter Notebook★ 459

ab-initioasedevelopment-environmentdfthdf5idelammpsmolecular-dynamics

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