grimme-lab / DRACOLinks
Dynamic Radii Adjustment for COntinuum Solvation
☆17Updated 5 months ago
Alternatives and similar repositories for DRACO
Users that are interested in DRACO are comparing it to the libraries listed below
Sorting:
- Extended conductor-like polarizable continuum solvation model☆23Updated 10 months ago
- A wrapper to run xtb inside Gaussian.☆26Updated 5 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated 2 weeks ago
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆51Updated 3 months ago
- sTDA-xTB Hamiltonian for ground state☆23Updated 3 years ago
- ☆62Updated 7 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- Fast continuum solvation based on domain decomposition☆26Updated 3 months ago
- code for single-ended and double-ended molecular GSM☆65Updated last week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Updated 3 weeks ago
- MLP training for molecular systems☆56Updated 3 weeks ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆38Updated 3 weeks ago
- This is the repository corresponding to the TS-tools project.☆25Updated 5 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 4 months ago
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last month
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago
- ☆17Updated 2 years ago
- tmQM dataset files☆64Updated 10 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 6 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated 2 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆55Updated this week
- ☆36Updated 3 months ago
- ☆95Updated 3 months ago
- A Python script for rendering cube files generated by Psi4☆19Updated 10 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆115Updated 3 weeks ago
- Automated calculation of cavity in molecular cages☆24Updated 2 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago