Alternatives and similar repositories for MDSuite

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

• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆70Updated last month
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆41Updated last week
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆69Updated this week
• SSAGESLabs / PySAGES
  Python Suite for Advanced General Ensemble Simulations
  ☆89Updated last month
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆89Updated 2 weeks ago
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆81Updated last year
• cagrikymk / JAX-ReaxFF
  JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
  ☆65Updated 9 months ago
• zincware / ZnDraw
  Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)
  ☆44Updated this week
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆111Updated 9 months ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆53Updated last month
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆80Updated last week
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆39Updated last week
• libAtoms / workflow
  python workflow toolkit
  ☆40Updated this week
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆97Updated last week
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆48Updated 10 months ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆85Updated this week
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆72Updated this week
• kdfong / transport-coefficients-MSD
  Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.
  ☆27Updated 4 years ago
• kthpanor / echem
  eChem: Jupyter book on theoretical chemistry
  ☆107Updated last week
• vladislavivanistsev / RTIL-FF
  Gromacs Topology Files for common Ionic Liquids
  ☆21Updated 8 months ago
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆47Updated this week
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆39Updated last month
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆52Updated 2 years ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆53Updated 11 months ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆122Updated 2 years ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆46Updated 3 weeks ago
• molmod / psiflow
  scalable molecular simulation
  ☆136Updated 2 weeks ago
• selimsami / qforce
  ☆60Updated last week
• cmelab / GIXStapose
  An interactive structure viewer alongside its simulated diffraction pattern
  ☆18Updated 4 months ago
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆33Updated 2 years ago