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
• usnistgov / feasst
  The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…
  ☆40Updated this week
• Cascella-Group-UiO / HyMD
  Massively parallel hybrid particle-field molecular dynamics in Python.
  ☆27Updated 8 months ago
• markovmodel / variational
  Basis sets, estimators and solvers for the variational approach of conformation dynamics. NOTE: the code has been merged with PyEMMA and …
  ☆10Updated 8 years ago
• choderalab / integrator-benchmark
  Code for enumerating and evaluating numerical methods for Langevin dynamics using near-equilibrium estimates of the KL-divergence. Accomp…
  ☆13Updated 7 years ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆34Updated last year
• semodi / neuralxc
  Implementation of a machine learned density functional
  ☆36Updated 10 months ago
• MolSSI-MDI / MDI_Library
  A library that enables code interoperability via the MolSSI Driver Interface.
  ☆33Updated 3 months ago
• shirtsgroup / checkensemble
  This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …
  ☆14Updated 7 years ago
• jaapkroe / polypy
  polygon (ring network) discovery from XYZ files
  ☆10Updated 8 years ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆36Updated 2 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆50Updated this week
• by256 / rdfpy
  A Python module for fast computation of 2D and 3D radial distribution functions (RDFs).
  ☆29Updated last year
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆31Updated 6 months ago
• votca / csg
  Coarse-graining potentials from atomistic references made easy
  ☆26Updated 3 years ago
• digital-chemistry-laboratory / libdlfind
  libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library
  ☆17Updated last year
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated last week
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆26Updated last year
• BioKT / MasterMSM
  Python package for generating Markov state models
  ☆18Updated 2 years ago
• qrefine / qrefine
  Quantum Refinement Module
  ☆23Updated last week
• Matgenix / turbomoleio
  Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…
  ☆20Updated 3 months ago
• cmelab / GIXStapose
  An interactive structure viewer alongside its simulated diffraction pattern
  ☆18Updated 2 months ago
• annekegh / mcdiff
  Monte Carlo method to obtain diffusion constants
  ☆7Updated 3 years ago
• Allen-Tildesley / corrections
  Corrections to the text of the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford Un…
  ☆31Updated 2 years ago
• pele-python / pele
  Python energy landscape explorer
  ☆98Updated 6 years ago
• hauser-group / pyQChem
  A Python module for scripting with Q-Chem
  ☆14Updated 2 years ago
• dftlibs / numgrid
  Numerical integration grid for molecules.
  ☆50Updated 6 months ago
• dmorse / simpatico
  Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids
  ☆33Updated 2 years ago
• markovmodel / thermotools
  Winter is coming...
  ☆12Updated 6 years ago
• maxscheurer / cppe
  C++ and Python library for Polarizable Embedding
  ☆22Updated 8 months ago