molgroups is a Python library for molecular modeling specifically designed for scattering data analysis. It helps researchers build and refine models of molecular structures used in neutron or X-ray scattering experiments. The package is available on PyPI, licensed under MIT, and maintained by the reflectometry community on GitHub.
molgroups sits in PulseGate's AI & ML category. It focuses on analyzing scattering data through molecular modeling without specialized commercial software. molgroups is an open-source project aimed at scientists. The project is open source (MIT). molgroups is available on the command line.
Behind molgroups is reflectometry, and the product first shipped in 2021. The project is developed in the open on GitHub with 5 commits in the last 90 days.
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