grimme-lab / CPCM-X
Extended conductor-like polarizable continuum solvation model
☆18Updated this week
Alternatives and similar repositories for CPCM-X:
Users that are interested in CPCM-X are comparing it to the libraries listed below
- Dynamic Radii Adjustment for COntinuum Solvation☆12Updated this week
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 5 months ago
- A Python script for rendering cube files generated by Psi4☆16Updated last week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆30Updated 2 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated last week
- ☆18Updated last month
- Quick Reaction Coordinate using Python☆38Updated 6 months ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- A simple cube file viewer based on pythreejs☆23Updated last year
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆13Updated 4 months ago
- Fast continuum solvation based on domain decomposition☆21Updated last month
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆25Updated last year
- ☆12Updated 4 months ago
- sTDA-xTB Hamiltonian for ground state☆17Updated 2 years ago
- Program for revealing non-covalent interactions☆32Updated 2 years ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- ☆27Updated 2 years ago
- Repository for material from the 2020 MC/MD Summer Workshop☆11Updated 6 months ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year
- A Computational Chemistry DataBase☆35Updated 3 years ago
- Let's benchmark quantum chemistry packages!☆18Updated 4 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 6 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆30Updated last year
- ☆26Updated last week
- PyTorch Autodiff DFT-D3 Implementation.☆16Updated this week
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Gromacs topology template generator☆15Updated 3 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated 6 months ago
- ☆19Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆41Updated 3 months ago