glotzerlab / coxeterLinks
Collection of tools to help initialize and manipulate geometries in two and three dimensions.
☆23Updated last week
Alternatives and similar repositories for coxeter
Users that are interested in coxeter are comparing it to the libraries listed below
Sorting:
- Building blocks for scientific data pipelines☆43Updated this week
- jobflow is a library for writing computational workflows.☆117Updated this week
- A Python assistant for performing and analyzing molecular dynamics simulations of soft matter systems☆17Updated 4 months ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆90Updated this week
- Tools to interface ChIMES with various external codes.☆25Updated 4 months ago
- Python tool to manipulate Gaussian cube files☆49Updated 2 years ago
- Library for Crystal Symmetry in Rust☆69Updated this week
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆49Updated 2 years ago
- Up-scale python functions for high-performance computing (HPC)☆58Updated this week
- ase interface for Quantum Espresso☆22Updated 4 years ago
- A vectorised implementation of the Debye Scattering Equation on CPU and GPU☆34Updated last year
- A widget to visualize and edit atomic structures in Jupyter Notebook☆46Updated this week
- Atomistic Manipulation Toolkit☆36Updated 4 months ago
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆35Updated 3 years ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆40Updated last week
- A scalable and versatile library to generate representations for atomic-scale learning☆83Updated 2 years ago
- A flexible and performant framework for training machine learning potentials.☆32Updated this week
- Massively parallel hybrid particle-field molecular dynamics in Python.☆29Updated last year
- Extended XYZ specification and parsers☆22Updated 2 months ago
- Fast computation of a gaussian and its derivative on a grid.☆31Updated 3 months ago
- Many-body dispersion library☆57Updated 2 months ago
- Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.☆16Updated this week
- On-the-fly generator of space-group irreducible representations☆56Updated this week
- An interactive structure viewer alongside its simulated diffraction pattern☆19Updated last month
- ☆12Updated last year
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆33Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated 2 weeks ago
- ☆42Updated 2 weeks ago
- tools for graph-based machine-learning potentials in jax☆26Updated last year
- MolMod is a collection of molecular modelling tools for python.☆60Updated last year