grimme-lab / rmsd-tool
Tool to calculate the root mean square deviation between molecular structures
☆11Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for rmsd-tool
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)☆31Updated last year
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆29Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆66Updated last week
- ☆35Updated this week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆39Updated last month
- This library tackles the construction and efficient execution of computational chemistry workflows☆45Updated 9 months ago
- Python version of the modified Seminario method code☆16Updated 3 years ago
- code for single-ended and double-ended molecular GSM☆52Updated last year
- ☆54Updated this week
- energetic sorting of conformer rotamer ensembles☆10Updated 2 years ago
- sTDA-xTB Hamiltonian for ground state☆16Updated 2 years ago
- Fast continuum solvation based on domain decomposition☆21Updated 5 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆48Updated last month
- Dynamic Radii Adjustment for COntinuum Solvation☆11Updated 8 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 3 months ago
- Thermal and photochemical reaction path optimization and discovery☆55Updated 5 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 2 months ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆43Updated 2 years ago
- Python script for command-line manipulation of molecules☆22Updated last year
- A Computational Chemistry DataBase☆35Updated 3 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆25Updated 2 weeks ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆44Updated last week
- A Package for Parametrization of Molecular Mechanics Force Fields☆29Updated last year
- A python utility to convert between XYZ and Z-matrix geometries.☆40Updated 2 years ago
- ☆26Updated 2 years ago
- Light-weight tight-binding framework☆96Updated this week
- ☆12Updated last month
- Extended conductor-like polarizable continuum solvation model☆18Updated last month
- Quick Reaction Coordinate using Python☆36Updated 4 months ago