xtb
Semiempirical Extended Tight-Binding Program Package (by grimme-lab)
psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python (by psi4)
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| xtb | psi4 | |
|---|---|---|
| 3 | 2 | |
| 525 | 920 | |
| 2.9% | 3.3% | |
| 8.3 | 8.7 | |
| about 23 hours ago | 7 days ago | |
| Fortran | C++ | |
| GNU Lesser General Public License v3.0 only | GNU Lesser General Public License v3.0 only |
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.
psi4
Posts with mentions or reviews of psi4.
We have used some of these posts to build our list of alternatives
and similar projects.
-
Upgrading to Psi4 1.6 error
The Github issue on https can be found here: https://github.com/psi4/psi4/issues/2613
- Psi4: Open-Source Quantum Chemistry
What are some alternatives?
When comparing xtb and psi4 you can also consider the following projects:
nwchem - NWChem: Open Source High-Performance Computational Chemistry
gcc
espresso - The ESPResSo package
msthesis - My Master's Thesis in Applied Math, numerically solving a PDE about light and seaweed!
BOUT-dev - BOUT++: Plasma fluid finite-difference simulation code in curvilinear coordinate systems
awesome-python-chemistry - A curated list of Python packages related to chemistry
HartreeFock - A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals
Q6 - Q6 Repository -- EVB, FEP and LIE simulator.
openbabel - Open Babel is a chemical toolbox designed to speak the many languages of chemical data.