Q6
Q6 Repository -- EVB, FEP and LIE simulator. (by qusers)
awesome-python-chemistry
A curated list of Python packages related to chemistry (by lmmentel)
| Q6 | awesome-python-chemistry | |
|---|---|---|
| 1 | 2 | |
| 31 | 1,028 | |
| - | - | |
| 3.2 | 4.9 | |
| 6 months ago | about 2 months ago | |
| Fortran | ||
| GNU General Public License v3.0 or later | GNU General Public License v3.0 or later |
The number of mentions indicates the total number of mentions that we've tracked plus the number of user suggested alternatives.
Stars - the number of stars that a project has on GitHub. Growth - month over month growth in stars.
Activity is a relative number indicating how actively a project is being developed. Recent commits have higher weight than older ones.
For example, an activity of 9.0 indicates that a project is amongst the top 10% of the most actively developed projects that we are tracking.
Stars - the number of stars that a project has on GitHub. Growth - month over month growth in stars.
Activity is a relative number indicating how actively a project is being developed. Recent commits have higher weight than older ones.
For example, an activity of 9.0 indicates that a project is amongst the top 10% of the most actively developed projects that we are tracking.
Q6
Posts with mentions or reviews of Q6.
We have used some of these posts to build our list of alternatives
and similar projects.
-
EVB(Empirical Valence Bond) in Gromacs?
That being said, reading just the first papers that showed up on google, it looks like Q6 is an opensource software that is based on Gromacs and has a similar input/output regime as Gromacs that is capable of doing EVB. Repo is here: https://github.com/qusers/Q6
awesome-python-chemistry
Posts with mentions or reviews of awesome-python-chemistry.
We have used some of these posts to build our list of alternatives
and similar projects. The last one was on 2022-11-06.
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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?
When comparing Q6 and awesome-python-chemistry you can also consider the following projects:
xtb - Semiempirical Extended Tight-Binding Program Package
lammps - Public development project of the LAMMPS MD software package
Molly.jl - Molecular simulation in Julia
nwchem - NWChem: Open Source High-Performance Computational Chemistry
simple-dftd3 - reimplementation of the DFT-D3 program
pyvista - 3D plotting and mesh analysis through a streamlined interface for the Visualization Toolkit (VTK)
VisPy - Main repository for Vispy
radium-formula-parser