peterbjorgensen / vorosym
Python library for Voronoi diagrams with periodic boundary conditions and symmetry measures
☆9Updated 4 years ago
Alternatives and similar repositories for vorosym
Users that are interested in vorosym are comparing it to the libraries listed below
Sorting:
- Random symmetric initialization of crystals☆21Updated 7 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 3 years ago
- Tensorflow implementation of message passing neural networks for molecules and materials☆12Updated 5 years ago
- Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"☆27Updated 2 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- e3nn tutorial for Materials Research Society Fall Meeting 2021☆12Updated 3 years ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- python workflow toolkit☆39Updated 2 months ago
- A code for calculating MBTR molecule/crystal structure representation. (https://doi.org/10.1088/2632-2153/aca005)☆13Updated 2 years ago
- The Wren sits on its Roost in the Aviary.☆55Updated 3 weeks ago
- ☆28Updated 3 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆39Updated last week
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆37Updated 11 months ago
- Wyckoff Inorganic Crystal Generator Framework☆21Updated 2 months ago
- Tutorial notebook for symmetry features in ASE☆24Updated 5 years ago
- ☆21Updated last year
- Robust NN MD simulator☆20Updated last year
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- A software for automating materials science computations☆30Updated last month
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆36Updated 3 weeks ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- ☆21Updated 5 years ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆17Updated 7 months ago
- Deep learning for crystal-structure recognition and analysis of atomic structures☆41Updated last year
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Updated 4 years ago
- Reproduction of CGCNN with fine-tuning for predicting material properties☆16Updated this week
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆19Updated 8 months ago
- ☆25Updated 6 months ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated last year