r2compchem / benchmark-qmLinks
Let's benchmark quantum chemistry packages!
☆22Updated 4 years ago
Alternatives and similar repositories for benchmark-qm
Users that are interested in benchmark-qm are comparing it to the libraries listed below
Sorting:
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆44Updated last week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated 2 weeks ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated last year
- This library tackles the construction and efficient execution of computational chemistry workflows☆50Updated last year
- Fast continuum solvation based on domain decomposition☆25Updated 3 weeks ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆29Updated last month
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆57Updated 3 months ago
- Yet Another extended Hueckel Molecular Orbital Package☆27Updated 6 months ago
- A Python script for rendering cube files generated by Psi4☆19Updated 6 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆32Updated 3 months ago
- ORCA Python Interface☆92Updated last week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 2 weeks ago
- code for single-ended and double-ended molecular GSM☆63Updated 2 months ago
- Basis set optimization library for quantum chemistry☆35Updated 3 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- ☆61Updated 3 months ago
- A python utility to convert between XYZ and Z-matrix geometries.☆42Updated 3 years ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆104Updated this week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆91Updated last week
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆41Updated 5 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated last month
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆35Updated 3 weeks ago
- Thermal and photochemical reaction path optimization and discovery☆70Updated last year
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆53Updated last week
- Tight Binding Machine Learning Toolkit☆44Updated last week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year