osscar-org / jupyterlab-mol-visualizerLinks
A JupyterLab launcher extension to view the molecular orbitals.
☆19Updated 10 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:
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆45Updated this week
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆34Updated 2 years ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆33Updated last week
- Automated DFT Input File Generator using wxDragon☆14Updated last year
- Implementation of Koopmans-compliant functionals in Quantum ESPRESSO☆16Updated last week
- ☆17Updated last year
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- ☆20Updated last year
- Python bindings to ObjCryst++ Object-Oriented Crystallographic Library☆17Updated 2 weeks ago
- Implements core functions for AiiDAlab.☆16Updated last week
- More efficient and faster version of pyscal☆21Updated last month
- A widget to visualize and edit atomic structures in Jupyter Notebook☆34Updated 4 months ago
- Tutorial material for hands-on sessions (work in progress)☆26Updated 4 years ago
- Python module for VPT2 calculations using Psi4 and QCEngine.☆13Updated last month
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16Updated last year
- Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Scienc…☆27Updated last month
- A software for automating materials science computations☆31Updated last month
- Tracking citations of atomistic simulation engines☆23Updated last week
- Gauge-including magnetically induced currents.☆28Updated last year
- A Jupyter widget to plot bandstructure and density of states.☆16Updated 10 months ago
- Platform for materials scientists to contribute and disseminate their materials data through Materials Project☆38Updated this week
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago
- ☆17Updated 8 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Python program for aggregation and reaction☆21Updated 9 months ago
- Python-based plane wave density functional theory code for educational purposes☆30Updated 3 months ago
- An ecosystem for digital reticular chemistry☆48Updated 10 months ago
- Multipurpose ab initio MD program.☆9Updated last month
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 11 months ago
- Automatic MR based on PySCF☆14Updated last month