bjmorgan / python_in_chemistryLinks
☆11Updated last month
Alternatives and similar repositories for python_in_chemistry
Users that are interested in python_in_chemistry are comparing it to the libraries listed below
Sorting:
- Python input file generators for Avogadro 2☆15Updated 2 weeks ago
- An open-source, online textbook introducing Python programming to chemistry students☆26Updated 4 years ago
- polygon (ring network) discovery from XYZ files☆10Updated 9 years ago
- Shaded 😎 quantile plots☆12Updated 3 years ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Updated 6 years ago
- Python tools for quantum chemical calculations☆20Updated last year
- Teaching Utility for Classical Atomistic Simulation.☆30Updated last year
- ☆21Updated 3 weeks ago
- Plots absorption spectra from from ORCA output files☆19Updated last year
- Examples for the freud library.☆14Updated last week
- ☆12Updated 5 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆27Updated last year
- Python Data and Scripting course for computational chemists☆86Updated last year
- CHE 599 at Oregon State University☆21Updated 4 years ago
- Plots IR spectra from from ORCA output files☆22Updated last year
- Statistical models to predict new materials☆14Updated 2 years ago
- A program to automatically generate volcano plots for catalysis.☆15Updated 10 months ago
- ☆43Updated 7 months ago
- Python-based library for working with computational chemistry files☆21Updated 7 months ago
- kinetic isotope effect prediction with Gaussian☆16Updated 2 years ago
- Flowchem is an application to simplify the control of instruments and devices commonly found in chemistry labs.☆19Updated this week
- Uncertainty Quantification for Materials Property Prediction: a Benchmark Study☆17Updated last year
- Training materials☆22Updated 5 years ago
- Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Scienc…☆26Updated 2 weeks ago
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Updated last year
- Course materials for "Applied AI for Materials Science and Engineering"☆67Updated 3 years ago
- How to analyze molecular dynamics data with PyEMMA☆78Updated 6 years ago
- Routines for rotational spectroscopy analysis written in Python 3☆31Updated last year
- References, presentations and other resources☆15Updated last year
- DeepChem 2017: Deep Learning & NLP for Computational Chemistry, Biology & Nano-materials☆22Updated 7 years ago