VisPy
awesome-python-chemistry
VisPy | awesome-python-chemistry | |
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4 | 2 | |
3,228 | 1,032 | |
0.9% | - | |
8.6 | 4.9 | |
10 days ago | 2 months ago | |
Python | ||
BSD 3-clause "New" or "Revised" License | GNU General Public License v3.0 or later |
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VisPy
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Mastering Matplotlib: A Step-by-Step Tutorial for Beginners
VisPy - High-performance scientific visualization based on OpenGL.
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Top 10 growing data visualization libraries in Python in 2023
Github: https://github.com/vispy/vispy
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Seeking library recommendation for 3D visualization of crystal structure
Two similar alternatives you could look at are PyVista which is based on the same framework as Mayavi and VisPy. Mayavi is strongly dependent on the whole Enthought suite which can be a disadvantage if you don’t really use its abilities.
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Show HN: MPL Plotter – Python library to make technical plots more efficiently
2. I recommend Datashader (https://datashader.org/) (HoloViz is super cool) and Vispy (https://vispy.org/). I found Vispy's documentation a bit lacking some time ago, but they probably have improved it since then, and it's very capable. Lastly, check Taichi (https://taichi.graphics/), might not be a conventional data representation library (or rather, not only), but it's amazing and worth a look.
To add some more depth to the Seaborn comparison, and not being an expert Seaborn user, I'd say:
1. MPL Plotter is lighter (but also with less wide-ranging plot options)
awesome-python-chemistry
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Seeking library recommendation for 3D visualization of crystal structure
Also I'd take a look through https://github.com/lmmentel/awesome-python-chemistry because I have a hard time believing this isn't a "solved problem" where you just need to find the right existing library.
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HELP ME FIND MOLECULAR OUTLIERS USING PYTHON (pandas)
This list of packages is probably a good place to start. It's a little unclear what your dataset looks like but at a guess you're going to need to parse molecular formulas and perhaps structures (you'll need to convert those into some machine-readable format like InChI). Sounds like you also need to consider molecular weight so you'll need a mass calculator if you don't have those values; you could build your own or leverage one of many available.
What are some alternatives?
PyQtGraph - Fast data visualization and GUI tools for scientific / engineering applications
Q6 - Q6 Repository -- EVB, FEP and LIE simulator.
matplotlib - matplotlib: plotting with Python
lammps - Public development project of the LAMMPS MD software package
plotly - The interactive graphing library for Python :sparkles: This project now includes Plotly Express!
xtb - Semiempirical Extended Tight-Binding Program Package
pyrender - Easy-to-use glTF 2.0-compliant OpenGL renderer for visualization of 3D scenes.
nwchem - NWChem: Open Source High-Performance Computational Chemistry
bokeh - Interactive Data Visualization in the browser, from Python
pyvista - 3D plotting and mesh analysis through a streamlined interface for the Visualization Toolkit (VTK)
Flask JSONDash - :snake: :bar_chart: :chart_with_upwards_trend: Build complex dashboards without any front-end code. Use your own endpoints. JSON config only. Ready to go.
radium-formula-parser