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
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆30Updated 4 months ago
- A Python script for rendering cube files generated by Psi4☆17Updated last month
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 6 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated 3 weeks ago
- Quick Reaction Coordinate using Python☆38Updated 7 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 4 months ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Yet Another extended Hueckel Molecular Orbital Package☆20Updated 10 months ago
- Basis set optimization library for quantum chemistry☆34Updated last year
- This library tackles the construction and efficient execution of computational chemistry workflows☆46Updated last year
- Tight Binding Machine Learning Toolkit☆35Updated 2 weeks ago
- ☆27Updated 2 years ago
- MDAnalysis wrapper around Packmol☆29Updated last year
- ☆57Updated 3 months ago
- Extended conductor-like polarizable continuum solvation model☆18Updated last week
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆32Updated 2 months ago
- A fully featured ASE calculator for xTB☆16Updated 4 months ago
- Fast continuum solvation based on domain decomposition☆22Updated 2 months ago
- helPME: an efficient library for particle mesh Ewald☆28Updated 2 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆37Updated 6 months ago
- Dihedral scanner with wavefront propagation☆32Updated 10 months ago
- Gromacs topology template generator☆15Updated 3 years ago
- MLP training for molecular systems☆42Updated this week
- ☆26Updated last month
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated 7 months ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- Program for revealing non-covalent interactions☆33Updated 2 years ago
- ☆20Updated 5 months ago