grimme-lab / DRACOLinks
Dynamic Radii Adjustment for COntinuum Solvation
☆16Updated 4 months ago
Alternatives and similar repositories for DRACO
Users that are interested in DRACO are comparing it to the libraries listed below
Sorting:
- Quick Reaction Coordinate using Python☆39Updated last year
- Extended conductor-like polarizable continuum solvation model☆22Updated 9 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- A wrapper to run xtb inside Gaussian.☆24Updated 5 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…☆49Updated 2 months ago
- ORCA Python Interface☆105Updated 3 weeks ago
- sTDA-xTB Hamiltonian for ground state☆21Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated last week
- This is the repository corresponding to the TS-tools project.☆25Updated 3 months ago
- ☆61Updated 5 months ago
- Encoding chemistry to interpret crystallographic data☆27Updated last week
- ☆15Updated 3 years ago
- MLP training for molecular systems☆55Updated 3 weeks ago
- code for single-ended and double-ended molecular GSM☆64Updated 3 weeks ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 3 months ago
- Fast continuum solvation based on domain decomposition☆26Updated last month
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- Automated calculation of cavity in molecular cages☆23Updated 3 weeks ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- A Python package to compute and analyze transport properties.☆16Updated 5 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆71Updated this week
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53Updated last year
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆35Updated 2 weeks ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 5 months ago
- ☆21Updated 3 years ago
- tmQM dataset files☆61Updated 9 months ago