Alternatives and similar repositories for integrator-benchmark:

Users that are interested in integrator-benchmark are comparing it to the libraries listed below

• DEShawResearch / sns-mp2
  ☆27Updated 4 years ago
• selimsami / qforce
  ☆57Updated 3 months ago
• bio-phys / pydiffusion
  Analyse Rotational Diffusion Tensor from MD Simulations
  ☆16Updated 3 months ago
• virtualzx-nad / pypackmol
  Python wrapper for packmol molecule packing program
  ☆10Updated 9 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆37Updated 6 months ago
• weiHelloWorld / accelerated_sampling_with_autoencoder
  Accelerated sampling framework with autoencoder-based method
  ☆23Updated 5 years ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆26Updated 10 months ago
• GMPavanLab / Swarm-CG
  Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…
  ☆44Updated 6 months ago
• duartegroup / metallicious
  ☆16Updated 4 months ago
• whitead / symd
  N-Dimensional MD engine with symmetry group constraints written in C
  ☆46Updated 6 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆47Updated this week
• choderalab / torsionfit
  Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
  ☆20Updated 3 years ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated last week
• markovmodel / pyemma_tutorials
  How to analyze molecular dynamics data with PyEMMA
  ☆73Updated 5 years ago
• MDAnalysis / pytng
  Python bindings for TNG file format
  ☆13Updated 3 months ago
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆15Updated 4 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
• wesbarnett / trappeua
  GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications
  ☆12Updated 2 years ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆36Updated 2 years ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• markovmodel / thermotools
  Winter is coming...
  ☆12Updated 6 years ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆30Updated 4 months ago
• opencdft / cdftpy
  ☆13Updated 3 years ago
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆32Updated 10 months ago
• MolSSI-MDI / MDI_Library
  A library that enables code interoperability via the MolSSI Driver Interface.
  ☆33Updated 3 weeks ago
• m3g / Packmol.jl
  The future of Packmol
  ☆29Updated 3 months ago
• ifilot / pyqint
  Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
  ☆27Updated 2 weeks ago
• markovmodel / pytram
  The pytram package is deprecated and no longer supported. We recommend to switch to PyEMMA
  ☆9Updated 8 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆42Updated this week
• cmelab / flowerMD
  Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.
  ☆14Updated last week