glotzerlab / pythia
A library to generate numerical descriptions of particle systems.
☆12Updated 3 years ago
Alternatives and similar repositories for pythia:
Users that are interested in pythia are comparing it to the libraries listed below
- Conda recipes for Glotzer Lab software on HPC resources☆11Updated last week
- Sassena — X-ray and neutron scattering calculated from molecular dynamics trajectories using massively parallel computers☆15Updated 8 years ago
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆31Updated 7 months ago
- Workflow management for signac-managed data spaces.☆48Updated 3 weeks ago
- ☆19Updated 2 years ago
- Read and write GSD files for use with HOOMD-blue.☆25Updated 3 weeks ago
- merges pymatgen, custodian, and FireWorks into a custom workflow for Materials Project☆23Updated 5 years ago
- Rapidly visualize signac projects through a customizable dashboard interface.☆16Updated 3 weeks ago
- Python energy landscape explorer☆98Updated 5 years ago
- Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59☆70Updated 3 weeks ago
- NIST Interatomic Potential Repository property calculation tools☆22Updated 10 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆80Updated last year
- jobflow is a library for writing computational workflows.☆102Updated 3 weeks ago
- Efficient visualization of particle data supporting several rendering engines.☆12Updated 3 years ago
- Python package providing some useful tools when dealing with molecules and materials under periodic boundary conditions and uniform grids…☆20Updated 4 years ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆48Updated this week
- Nested Sampling code☆31Updated 6 months ago
- GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in…☆29Updated 3 years ago
- A VMD molfile plugin reader for HOOMD-blue GSD files.☆16Updated 4 months ago
- Up-scale python functions for high performance computing (HPC)☆18Updated last week
- Library of exchange-correlation functionals for density-functional theory. Please note that this is a mirror of https://gitlab.com/libxc/…☆43Updated 2 years ago
- Platform for materials scientists to contribute and disseminate their materials data through Materials Project☆37Updated this week
- C++ and Python library for Polarizable Embedding☆22Updated 7 months ago
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆31Updated 6 months ago
- Software Suite for Advanced General Ensemble Simulations☆87Updated 2 years ago
- Fast computation of a gaussian and its derivative on a grid.☆30Updated 10 months ago
- Collection of tools to help initialize and manipulate shapes.☆23Updated this week
- Crystal structure container and parsers for structure formats.☆35Updated 4 months ago
- ARC - Automatic Rate Calculator☆45Updated last week
- ase interface for Quantum Espresso☆21Updated 4 years ago