Alternatives and similar repositories for PyEDGAR

Users that are interested in PyEDGAR are comparing it to the libraries listed below

• ehthiede / EMUS
  Implementation of the EMUS algorithm for recombining multiple biased data sources in python
  ☆14Updated last year
• ur-whitelab / hoomd-tf
  A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD
  ☆33Updated last year
• Cascella-Group-UiO / HyMD
  Massively parallel hybrid particle-field molecular dynamics in Python.
  ☆29Updated last year
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆89Updated 2 years ago
• MaginnGroup / Cassandra
  Cassandra is a Monte Carlo package to conduct atomistic simulations.
  ☆48Updated last month
• openkim / kim-api
  The Open Knowledgebase of Interatomic Models (OpenKIM) aims to be an online resource for standardized testing, long-term warehousing and …
  ☆35Updated 2 weeks ago
• pdebuyl-lab / tidynamics
  A tiny package to compute the dynamics of stochastic and molecular simulations
  ☆31Updated 2 years ago
• mphowardlab / azplugins
  A HOOMD-blue component for soft matter simulations.
  ☆25Updated this week
• mosdef-hub / mosdef-workflows
  Sample molecular simulation workflows using a MoSDeF and community tools
  ☆16Updated 3 years ago
• MolSSI-MDI / MDI_Library
  A library that enables code interoperability via the MolSSI Driver Interface.
  ☆34Updated last month
• ceriottm / ale-notebooks
  Jupyter notebook for an introduction to atomic-scale machine learning class
  ☆14Updated 2 years ago
• by256 / rdfpy
  A Python module for fast computation of 2D and 3D radial distribution functions (RDFs).
  ☆31Updated last year
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆114Updated this week
• cmelab / GIXStapose
  An interactive structure viewer alongside its simulated diffraction pattern
  ☆19Updated last week
• choderalab / automatic-equilibration-detection
  Automatic detection of equilibrated regions of molecular simulations
  ☆17Updated 8 years ago
• glotzerlab / hoomd-examples
  HOOMD-blue example scripts.
  ☆38Updated last week
• jevandezande / zmatrix
  A class for conversion between zmatrices and cartesian coordinates
  ☆34Updated 5 years ago
• qcscine / sparrow
  ☆86Updated 2 months ago
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆194Updated last month
• mosdef-hub / mbuild_tutorials
  A set of tutorials to introduce new users to mBuild
  ☆11Updated 4 years ago
• kthpanor / echem
  eChem: Jupyter book on theoretical chemistry
  ☆110Updated 2 months ago
• libmbd / libmbd
  Many-body dispersion library
  ☆57Updated last month
• mphowardlab / gsd-vmd
  A VMD molfile plugin reader for HOOMD-blue GSD files.
  ☆20Updated last year
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆78Updated last month
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆82Updated last year
• votca / votca
  The source of the votca-csg and xtp packages
  ☆57Updated last month
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆127Updated 3 years ago
• zincware / MDSuite
  A post-processing engine for particle simulations
  ☆46Updated 4 months ago
• GOMC-WSU / GOMC
  GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
  ☆85Updated 2 weeks ago
• openmm / openmmexampleplugin
  An example of how to write a plugin for OpenMM
  ☆31Updated last year