grimme-lab / DRACO
Dynamic Radii Adjustment for COntinuum Solvation
☆13Updated 2 months ago
Alternatives and similar repositories for DRACO:
Users that are interested in DRACO are comparing it to the libraries listed below
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- tmQM dataset files☆52Updated last week
- A Python script for rendering cube files generated by Psi4☆17Updated 2 months ago
- QM/MM Study Group☆14Updated 6 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- Extended conductor-like polarizable continuum solvation model☆19Updated last week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆84Updated last week
- sTDA-xTB Hamiltonian for ground state☆19Updated 2 years ago
- Let's benchmark quantum chemistry packages!☆18Updated 4 years ago
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆22Updated 10 months ago
- This is the repository corresponding to the TS-tools project.☆22Updated 4 months ago
- Gromacs Topology Files for common Ionic Liquids☆19Updated 4 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
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 5 months ago
- Quick Reaction Coordinate using Python☆38Updated 9 months ago
- ☆27Updated 3 years ago
- MLP training for molecular systems☆46Updated this week
- ☆18Updated last year
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆46Updated this week
- ☆19Updated 2 years ago
- Partial Charge assignment for Molecular Dynamics☆19Updated last month
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 4 years ago
- Program for revealing non-covalent interactions☆33Updated 2 years ago
- Fast continuum solvation based on domain decomposition☆22Updated 3 months ago
- Gromacs topology template generator☆15Updated 3 years ago