molmod / zeobuilderLinks
Zeobuilder is an extensible GUI-toolkit for molecular model construction.
☆13Updated 6 years ago
Alternatives and similar repositories for zeobuilder
Users that are interested in zeobuilder are comparing it to the libraries listed below
Sorting:
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆53Updated 2 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 weeks ago
- A Python code to quickly derive ab initio parameterized force fields.☆43Updated last year
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆40Updated 11 months ago
- Depiction of Potential Energy Surfaces☆15Updated 9 months ago
- Tracking citations of atomistic simulation engines☆23Updated last month
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 9 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 10 months ago
- A software for automating materials science computations☆31Updated 2 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated this week
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆29Updated last month
- MolMod is a collection of molecular modelling tools for python.☆59Updated last year
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆17Updated last week
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- Python tool to manipulate Gaussian cube files☆44Updated 2 years ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- ☆23Updated 2 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- High-throughput DFT of MOFs using ASE/VASP☆28Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆37Updated last year
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 10 months ago
- Computing Diffusion Coefficients in Macromolecular Simulations: The Diffusion Coefficient Tool for VMD☆33Updated 2 years ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆17Updated 2 years ago
- A python script to plot an energy level diagram from an input file.☆29Updated 4 years ago