sciapp / pyMolDyn
A molecule viewer with cavity computation
☆16Updated 2 weeks ago
Alternatives and similar repositories for pyMolDyn:
Users that are interested in pyMolDyn are comparing it to the libraries listed below
- ☆18Updated last month
- Python program for aggregation and reaction☆21Updated 4 months ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated 10 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated 3 weeks ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆46Updated last year
- ☆11Updated 9 months ago
- polygon (ring network) discovery from XYZ files☆10Updated 8 years ago
- A simple cube file viewer based on pythreejs☆24Updated last year
- Databases and Interoperability in Quantum Chemistry☆13Updated 7 years ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆21Updated 4 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆37Updated 6 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 6 months ago
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆19Updated last year
- ☆26Updated last month
- ☆19Updated 3 weeks ago
- Molecular Visualization powered by Plotly☆15Updated 2 years ago
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆19Updated last month
- The core of the SEAMM environment and graphical interface.☆12Updated 2 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆30Updated 4 months ago
- A package for density functional approximation using machine learning.☆24Updated 4 years ago
- ☆21Updated last year
- A Python script for rendering cube files generated by Psi4☆17Updated last month
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated last week
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆22Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆47Updated this week
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 4 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 2 years ago
- An ecosystem for digital reticular chemistry☆44Updated 5 months ago