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9 search results found

Avogadrolibs ⭐ 408

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

Scicompforchemists ⭐ 149

Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages including NumPy, SciPy, matplotlib, pandas, seaborn, NMRglue, SymPy, scikit-image, and scikit-learn.

Awesome Scientific Go ⭐ 62

Go libraries for scientific computing

Python toolkit for GEOS-Chem. Contains basic plotting scripts, plus the suite of GEOS-Chem benchmarking utilities.

A Monte Carlo molecular simulation software especially suited for materials simulations with polarizable models

Scialgs.jl ⭐ 24

Fundamental scientific algorithms in Julia

Quantum Refinement Module

Implementation of the Reference Interaction-Site Model (RISM) equation

Applied_math ⭐ 9

Applied maths codes.

1-9 of 9 search results

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