bjmorgan / python_in_chemistry
☆11Updated 3 months ago
Alternatives and similar repositories for python_in_chemistry:
Users that are interested in python_in_chemistry are comparing it to the libraries listed below
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Updated 5 years ago
- An open-source, online textbook introducing Python programming to chemistry students☆24Updated 4 years ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- Python input file generators for Avogadro 2☆12Updated 3 weeks ago
- Python tools for quantum chemical calculations☆17Updated last year
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆21Updated 4 years ago
- An Avogadro plugin with a gui to create packmol input files and run packmol from within Avogadro.☆11Updated 14 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated 10 months ago
- Examples for the freud library.☆14Updated this week
- This is JSmol viewer widget for Jupyter Notebooks and JupyterLab☆33Updated last year
- Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Scienc…☆24Updated 3 weeks ago
- CHE 599 at Oregon State University☆21Updated 4 years ago
- kinetic isotope effect prediction with Gaussian☆15Updated last year
- Python-based library for working with computational chemistry files☆16Updated 6 months ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆22Updated last year
- Format Matplotlib scientific plots☆17Updated 3 years ago
- ☆9Updated 10 months ago
- JupyterLab extension for py3Dmol☆19Updated 3 years ago
- quantum chemistry common driver and databases☆16Updated 2 years ago
- polygon (ring network) discovery from XYZ files☆10Updated 8 years ago
- fast functionalisation of molecules☆36Updated 3 years ago
- MoleView: A Fast and lightweight plug-in for 3D molecular visualization☆29Updated last week
- Make valid molecular graphs!☆22Updated 11 months ago
- Routines for rotational spectroscopy analysis written in Python 3☆31Updated 6 months ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆14Updated last year
- Library for chemical kinetics in homogeneous or isotropically symmetric inhomogenous systems.☆14Updated last year
- Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io☆21Updated 6 years ago
- Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2022).☆10Updated 2 years ago
- Python program for aggregation and reaction☆21Updated 4 months ago
- A fast solid-state NMR spectrum simulation and analysis library.☆36Updated 3 weeks ago