psi4 VS xtb

Compare psi4 vs xtb and see what are their differences.

psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python (by psi4)
quantum-chemistry C++ Python computational-chemistry Chemistry Physics
Source Code
psicode.org
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xtb

Semiempirical Extended Tight-Binding Program Package (by grimme-lab)
quantum-chemistry tight-binding computational-chemistry atomistic-simulations force-field
Source Code
xtb-docs.readthedocs.io
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psi4 xtb
2 3
924 525
1.5% 1.1%
8.7 8.3
5 days ago 5 days ago
C++ Fortran
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.

psi4

Posts with mentions or reviews of psi4. We have used some of these posts to build our list of alternatives and similar projects.

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.
  • Coordination chemistry simulations
    1 project | /r/comp_chem | 18 May 2023
    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.
  • CompChem Project Ideas for an Undergrad?
    1 project | /r/comp_chem | 24 Mar 2023
    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.
  • Considering Julia versus Fortran for a project
    4 projects | /r/Julia | 16 Jan 2021
    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.

What are some alternatives?

When comparing psi4 and xtb you can also consider the following projects:

nwchem - NWChem: Open Source High-Performance Computational Chemistry

espresso - The ESPResSo package

gcc

BOUT-dev - BOUT++: Plasma fluid finite-difference simulation code in curvilinear coordinate systems

msthesis - My Master's Thesis in Applied Math, numerically solving a PDE about light and seaweed!

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

awesome-python-chemistry - A curated list of Python packages related to chemistry

openbabel - Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

Q6 - Q6 Repository -- EVB, FEP and LIE simulator.

root - The official repository for ROOT: analyzing, storing and visualizing big data, scientifically

DDD.jl - New generation of Discrete Dislocation Dynamics.

psi4 vs nwchem xtb vs nwchem psi4 vs espresso xtb vs gcc psi4 vs BOUT-dev xtb vs msthesis psi4 vs HartreeFock xtb vs awesome-python-chemistry psi4 vs openbabel xtb vs Q6 psi4 vs root xtb vs DDD.jl