simple-dftd3
reimplementation of the DFT-D3 program (by dftd3)
awesome-python-chemistry
A curated list of Python packages related to chemistry (by lmmentel)
| simple-dftd3 | awesome-python-chemistry | |
|---|---|---|
| 1 | 2 | |
| 43 | 1,028 | |
| - | - | |
| 4.4 | 4.9 | |
| 2 days ago | about 2 months ago | |
| Fortran | ||
| GNU Lesser General Public License v3.0 only | 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.
simple-dftd3
Posts with mentions or reviews of simple-dftd3.
We have used some of these posts to build our list of alternatives
and similar projects.
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 simple-dftd3 and awesome-python-chemistry you can also consider the following projects:
nwchem - NWChem: Open Source High-Performance Computational Chemistry
Q6 - Q6 Repository -- EVB, FEP and LIE simulator.
lammps - Public development project of the LAMMPS MD software package
xtb - Semiempirical Extended Tight-Binding Program Package
pyvista - 3D plotting and mesh analysis through a streamlined interface for the Visualization Toolkit (VTK)
VisPy - Main repository for Vispy
radium-formula-parser