xtb
Semiempirical Extended Tight-Binding Program Package (by grimme-lab)
awesome-python-chemistry
A curated list of Python packages related to chemistry (by lmmentel)
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xtb | awesome-python-chemistry | |
---|---|---|
3 | 2 | |
525 | 1,026 | |
2.9% | - | |
8.3 | 4.9 | |
about 18 hours ago | about 1 month 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.
xtb
Posts with mentions or reviews of xtb.
We have used some of these posts to build our list of alternatives
and similar projects. The last one was on 2021-01-16.
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Coordination chemistry simulations
Have you tried using GFN2-xTB (https://github.com/grimme-lab/xtb)? It is essentially the fastest method you could use, after forcefields, but is designed as general-purpose tool. I haven't tested it with Zn, but it's worth a try.
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CompChem Project Ideas for an Undergrad?
I would recommend getting xtb (https://github.com/grimme-lab/xtb) and exploring some possibilities. The calculations are lightning-fast, so you have a quick feedback loop and you can quickly test different ideas. You can look at recent publications to get an idea of what people are doing.
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Considering Julia versus Fortran for a project
the xtb and dftb programs are actually excellent example of well-written, clear, modern fortran codes. I've learned more from reading these codes than from any other resources.
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 xtb and awesome-python-chemistry you can also consider the following projects:
psi4 - Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Q6 - Q6 Repository -- EVB, FEP and LIE simulator.
nwchem - NWChem: Open Source High-Performance Computational Chemistry
lammps - Public development project of the LAMMPS MD software package
gcc
msthesis - My Master's Thesis in Applied Math, numerically solving a PDE about light and seaweed!
pyvista - 3D plotting and mesh analysis through a streamlined interface for the Visualization Toolkit (VTK)
VisPy - Main repository for Vispy
DDD.jl - New generation of Discrete Dislocation Dynamics.
radium-formula-parser