osscar-org / jupyterlab-mol-visualizerLinks
A JupyterLab launcher extension to view the molecular orbitals.
☆19Updated 9 months ago
Alternatives and similar repositories for jupyterlab-mol-visualizer
Users that are interested in jupyterlab-mol-visualizer are comparing it to the libraries listed below
Sorting:
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆32Updated 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…☆20Updated 5 months ago
- More efficient and faster version of pyscal☆21Updated last month
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated 11 months ago
- Gauge-including magnetically induced currents.☆28Updated last year
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆45Updated last week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 10 months ago
- Automated DFT Input File Generator using wxDragon☆14Updated last year
- A Jupyter widget to plot bandstructure and density of states.☆16Updated 9 months ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆33Updated 3 months ago
- Tutorial material for hands-on sessions (work in progress)☆25Updated 4 years ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆18Updated this week
- ☆16Updated last year
- Tight Binding Machine Learning Toolkit☆38Updated this week
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last week
- Python-based plane wave density functional theory code for educational purposes☆29Updated 3 months ago
- Python library written in C++ for calculation of local atomic structural environment☆62Updated 9 months ago
- Implements core functions for AiiDAlab.☆16Updated 3 weeks ago
- A package for density functional approximation using machine learning.☆26Updated 4 years ago
- Tracking citations of atomistic simulation engines☆21Updated last month
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 8 months ago
- Python bindings to ObjCryst++ Object-Oriented Crystallographic Library☆17Updated 8 months ago
- Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.☆11Updated last year
- An ecosystem for digital reticular chemistry☆48Updated 9 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆52Updated this week
- PyTorch Autodiff DFT-D3 Implementation.☆19Updated 3 weeks ago
- ☆21Updated 5 years ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆36Updated 3 weeks ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆96Updated last week