lukasturcani / moldocLinks
Make better chemistry documentation!
☆15Updated last year
Alternatives and similar repositories for moldoc
Users that are interested in moldoc are comparing it to the libraries listed below
Sorting:
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated last week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated last week
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆37Updated last week
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- ☆11Updated last year
- Fast continuum solvation based on domain decomposition☆26Updated 2 months ago
- Encoding chemistry to interpret crystallographic data☆28Updated last week
- ☆25Updated 2 years ago
- Automated calculation of cavity in molecular cages☆23Updated last month
- ☆61Updated 6 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- ☆27Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated 3 weeks ago
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- A fully featured ASE calculator for xTB☆22Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 6 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 3 months ago
- Computational Chemistry Input Generator☆50Updated 3 months ago
- ☆19Updated last month
- fast functionalisation of molecules☆37Updated 4 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆23Updated last week
- References, presentations and other resources☆15Updated 2 years ago
- ☆28Updated 3 years ago
- Let's benchmark quantum chemistry packages!☆22Updated 5 years ago
- MLP training for molecular systems☆55Updated 2 weeks ago
- This is the repository corresponding to the TS-tools project.☆25Updated 4 months ago