r2compchem / benchmark-qm
Let's benchmark quantum chemistry packages!
☆18Updated 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
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated last month
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 5 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 7 months ago
- Dihedral scanner with wavefront propagation☆33Updated 11 months ago
- A Python script for rendering cube files generated by Psi4☆17Updated 2 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 5 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- Basis set optimization library for quantum chemistry☆34Updated last year
- Quick Reaction Coordinate using Python☆38Updated 9 months ago
- QM/MM Study Group☆14Updated 6 years ago
- ☆27Updated 3 years ago
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Updated 6 months ago
- MDAnalysis wrapper around Packmol☆30Updated last year
- ☆26Updated 2 months ago
- A repository to hold installation recipes and data files for the PET-MAD universal machine-learning interatomic potential☆36Updated this week
- helPME: an efficient library for particle mesh Ewald☆28Updated 3 years ago
- Gromacs Topology Files for common Ionic Liquids☆19Updated 4 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆27Updated 7 months ago
- A fully featured ASE calculator for xTB☆17Updated 5 months ago
- Fast continuum solvation based on domain decomposition☆22Updated 3 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆84Updated last week
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 8 months ago
- GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications☆13Updated 2 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆66Updated 3 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆67Updated this week
- A Framework for Database Accelerated Quantum Chemistry☆10Updated 7 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated last year
- Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form☆12Updated 6 years ago