chrisjsewell / ase-notebookLinks
Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.
☆34Updated 2 years ago
Alternatives and similar repositories for ase-notebook
Users that are interested in ase-notebook are comparing it to the libraries listed below
Sorting:
- ase interface for Quantum Espresso☆22Updated 4 years ago
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆45Updated last week
- Library for Crystal Symmetry in Rust☆53Updated this week
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16Updated last year
- Public releases of the NeuralIL differentiable neural-network force field☆13Updated 11 months ago
- Statistical Mechanics on Lattices☆82Updated this week
- Python library written in C++ for calculation of local atomic structural environment☆64Updated 11 months ago
- AiiDA tutorials web site☆24Updated 11 months ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆36Updated 6 months ago
- A package for density functional approximation using machine learning.☆26Updated 4 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated last week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated 2 months ago
- ☆17Updated 5 months ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Training and evaluating machine learning models for atomistic systems.☆40Updated this week
- ☆43Updated 4 months ago
- ☆40Updated 2 weeks ago
- An ecosystem for digital reticular chemistry☆49Updated 11 months ago
- python workflow toolkit☆42Updated 2 weeks ago
- Phonon for AiiDA☆20Updated 3 weeks ago
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago
- Tracking citations of atomistic simulation engines☆23Updated 2 weeks ago
- A Python library and command line interface for automated free energy calculations☆82Updated 3 weeks ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆19Updated 4 years ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆38Updated 2 weeks ago
- ☆21Updated last year
- Generate symmetrized force constants☆24Updated last week
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 3 years ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆24Updated 8 months ago