glotzerlab / coxeter
Collection of tools to help initialize and manipulate shapes.
☆21Updated this week
Related projects: ⓘ
- Computing representations for atomistic machine learning☆44Updated this week
- Yet Another extended Hueckel Molecular Orbital Package☆18Updated 5 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities☆30Updated this week
- ☆36Updated last week
- Massively parallel hybrid particle-field molecular dynamics in Python.☆24Updated 2 weeks ago
- A tiny package to compute the dynamics of stochastic and molecular simulations☆24Updated last year
- A many-body extension of the FLARE code.☆35Updated 2 years ago
- Jupyter notebook for an introduction to atomic-scale machine learning class☆12Updated 10 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆29Updated 3 weeks ago
- ☆41Updated 3 months ago
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆17Updated this week
- Fast computation of a gaussian and its derivative on a grid.☆29Updated 4 months ago
- Compute neighbor lists for atomistic systems☆25Updated this week
- Tool for finding atomic environments in crystal structures☆21Updated 2 months ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆34Updated 2 weeks ago
- Tight Binding Machine Learning Toolkit☆35Updated last month
- MongoDB aggregation machine☆38Updated this week
- Many-body dispersion library☆51Updated last week
- Machine learning interatomic potential for condensed-phase reactive chemistry☆16Updated 3 months ago
- Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.☆14Updated last month
- Basis set optimization library for quantum chemistry☆32Updated 9 months ago
- helPME: an efficient library for particle mesh Ewald☆27Updated 2 years ago
- Moment Invariants Local Atomic Descriptor☆30Updated last month
- Python toolkit for molecular dynamics analysis☆21Updated last week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆48Updated this week
- optking: A molecular geometry optimization program☆20Updated 3 weeks ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆54Updated this week
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆19Updated last month
- MBX is an energy and force calculator for data-driven many-body simulations.☆28Updated this week
- Tracking citations of atomistic simulation engines☆19Updated last week