lukasturcani / moldocLinks
Make better chemistry documentation!
☆15Updated 9 months ago
Alternatives and similar repositories for moldoc
Users that are interested in moldoc are comparing it to the libraries listed below
Sorting:
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 3 months ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆29Updated 2 weeks ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Fast continuum solvation based on domain decomposition☆23Updated 3 weeks ago
- ☆23Updated 2 years ago
- Extended conductor-like polarizable continuum solvation model☆20Updated 5 months ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 4 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- OpenMM plugin for simulating electrochemical systems☆21Updated 11 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 10 months ago
- ☆17Updated 10 months ago
- A fully featured ASE calculator for xTB☆21Updated 10 months ago
- ☆26Updated 2 weeks ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 11 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- ☆26Updated 9 months ago
- ☆11Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last month
- This is the repository corresponding to the TS-tools project.☆23Updated last month
- AutoTST: A framework to perform automated transition state theory calculations☆41Updated last year
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆43Updated 6 months ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- Moment Invariants Local Atomic Descriptor☆32Updated last year
- A wrapper to run xtb inside Gaussian.☆22Updated 5 years ago
- ☆60Updated last month
- Automated calculation of cavity in molecular cages☆21Updated 5 months ago
- MLP training for molecular systems☆52Updated last week
- Let's benchmark quantum chemistry packages!☆22Updated 4 years ago