bjmorgan / python_in_chemistry
☆10Updated last week
Related projects ⓘ
Alternatives and complementary repositories for python_in_chemistry
- Python input file generators for Avogadro 2☆11Updated 4 months ago
- An open-source, online textbook introducing Python programming to chemistry students☆24Updated 3 years ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Updated 5 years ago
- CHE 599 at Oregon State University☆20Updated 3 years ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆20Updated 3 years ago
- Python tools for quantum chemical calculations☆17Updated 9 months ago
- Course repository for 06-640 - Molecular simulation☆25Updated 11 years ago
- ☆9Updated 7 months ago
- Implementation of various machine learning representations for molecules☆24Updated 2 years ago
- polygon (ring network) discovery from XYZ files☆10Updated 8 years ago
- quantum chemistry common driver and databases☆15Updated last year
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆25Updated 7 months ago
- Python Data and Scripting course for computational chemists☆83Updated 4 months ago
- Python program for aggregation and reaction☆20Updated last month
- Python-based library for working with computational chemistry files☆13Updated 2 months ago
- A package for density functional approximation using machine learning.☆23Updated 4 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆14Updated 2 weeks ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆10Updated 3 years ago
- Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2022).☆10Updated 2 years ago
- ☆18Updated last month
- Applying Maths in the Chemical and Biomolecular Sciences by Godfrey Beddard☆12Updated last month
- Common molecule fragments for visualization in Avogadro☆15Updated 9 months ago
- This is JSmol viewer widget for Jupyter Notebooks and JupyterLab☆32Updated last year
- Tools related to X-ray absorption spectroscopy (XAS)☆17Updated 4 months ago
- ☆10Updated 4 years ago
- Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…☆14Updated 7 years ago
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆16Updated 9 months ago
- Routines for rotational spectroscopy analysis written in Python 3☆31Updated 3 months ago
- Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Scienc…☆25Updated 2 months ago