bjmorgan / python_in_chemistry
☆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
- Python input file generators for Avogadro 2☆13Updated 2 months ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Updated 5 years ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆21Updated 4 years ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- An open-source, online textbook introducing Python programming to chemistry students☆24Updated 4 years ago
- ☆9Updated 11 months ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated 11 months ago
- Python program for aggregation and reaction☆21Updated 5 months ago
- quantum chemistry common driver and databases☆16Updated 2 years ago
- Python Data and Scripting course for computational chemists☆84Updated 8 months ago
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆19Updated last year
- Python tools for quantum chemical calculations☆17Updated last year
- ☆10Updated 4 years ago
- An Avogadro plugin with a gui to create packmol input files and run packmol from within Avogadro.☆11Updated 15 years ago
- Statistical models to predict new materials☆14Updated last year
- ☆19Updated this week
- Graph Inference on MoLEcular Topology☆26Updated last year
- kinetic isotope effect prediction with Gaussian☆15Updated last year
- CHE 599 at Oregon State University☆21Updated 4 years ago
- Course repository for 06-640 - Molecular simulation☆25Updated 12 years ago
- Teaching Utility for Classical Atomistic Simulation.☆30Updated 7 months ago
- fast functionalisation of molecules☆36Updated 3 years ago
- Template-directed automatic generation of transition state structures.☆10Updated 8 years 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
- Templates for use in preparing articles for the Living Journal of Computational Molecular Sciences (LiveCoMS)☆9Updated 2 years ago
- MoleView: A Fast and lightweight plug-in for 3D molecular visualization☆29Updated last month
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆29Updated 2 years ago
- Make valid molecular graphs!☆22Updated last year
- Format Matplotlib scientific plots☆17Updated 3 years ago
- A python script to plot an energy level diagram from an input file.☆27Updated 4 years ago