ehthiede / PyEDGARLinks
☆10Updated 5 years ago
Alternatives and similar repositories for PyEDGAR
Users that are interested in PyEDGAR are comparing it to the libraries listed below
Sorting:
- Implementation of the EMUS algorithm for recombining multiple biased data sources in python☆14Updated last year
- Massively parallel hybrid particle-field molecular dynamics in Python.☆29Updated last year
- A tiny package to compute the dynamics of stochastic and molecular simulations☆31Updated 2 years ago
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆33Updated last year
- A Python module for fast computation of 2D and 3D radial distribution functions (RDFs).☆31Updated 2 years ago
- A scalable and versatile library to generate representations for atomic-scale learning☆83Updated 2 years ago
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago
- Many-body dispersion library☆57Updated 2 months ago
- Cassandra is a Monte Carlo package to conduct atomistic simulations.☆48Updated 2 months ago
- A library that enables code interoperability via the MolSSI Driver Interface.☆34Updated 2 months ago
- ARC - Automatic Rate Calculator☆48Updated this week
- An interactive structure viewer alongside its simulated diffraction pattern☆19Updated last month
- helPME: an efficient library for particle mesh Ewald☆31Updated 3 years ago
- An open source Python framework for transition interface and path sampling calculations.☆116Updated 3 weeks ago
- An example of how to write a plugin for OpenMM☆31Updated last year
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆49Updated 2 years ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆72Updated last year
- The Open Knowledgebase of Interatomic Models (OpenKIM) aims to be an online resource for standardized testing, long-term warehousing and …☆35Updated last month
- A HOOMD-blue component for soft matter simulations.☆25Updated this week
- ☆86Updated 3 months ago
- Automatic detection of equilibrated regions of molecular simulations☆17Updated 9 years ago
- Nested Sampling code☆34Updated 7 months ago
- Sample molecular simulation workflows using a MoSDeF and community tools☆16Updated 3 years ago
- Calculate position-dependent diffusivity functions from trajectory data (usually from molecular dynamics). The approach is described in h…☆11Updated 9 months ago
- Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.☆16Updated this week
- A class for conversion between zmatrices and cartesian coordinates☆34Updated 5 years ago
- python library for atomistic machine learning☆89Updated 2 months ago
- HOOMD-blue example scripts.☆38Updated this week
- Basis sets, estimators and solvers for the variational approach of conformation dynamics. NOTE: the code has been merged with PyEMMA and …☆10Updated 9 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year