Alternatives and similar repositories for Molecular-Dynamics-Simulation

Users that are interested in Molecular-Dynamics-Simulation are comparing it to the libraries listed below

• deepmodeling / dpdata
  A Python package for manipulating atomistic data of software in computational science
  ☆218Updated this week
• deepmodeling / dpgen
  The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
  ☆357Updated this week
• simongravelle / lammps-input-files
  LAMMPS inputs and data files
  ☆269Updated 11 months ago
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆179Updated 6 months ago
• jewettaij / moltemplate
  A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
  ☆299Updated last month
• peteboyd / lammps_interface
  automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
  ☆158Updated 2 years ago
• MaginnGroup / PyLAT
  ☆110Updated 2 years ago
• lammpstutorials / lammpstutorials.github.io
  LAMMPS tutorials for both beginners and advanced users
  ☆121Updated last week
• CompPhysVienna / n2p2
  n2p2 - A Neural Network Potential Package
  ☆239Updated 6 months ago
• deepmodeling / abacus-develop
  An electronic structure package based on either plane wave basis or numerical atomic orbitals.
  ☆212Updated this week
• stanfordbshan / CompMatBook
  Computational Materials Science(Book)
  ☆101Updated 8 months ago
• robinzyb / cp2kdata
  cp2k postprocessing tools
  ☆69Updated 3 months ago
• lammpstutorials / lammpstutorials-inputs
  LAMMPS input from lammpstutorials.github.io
  ☆52Updated last month
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆85Updated last year
• FitSNAP / FitSNAP
  Software for generating machine-learning interatomic potentials for LAMMPS
  ☆176Updated 2 weeks ago
• dwsideriusNIST / LAMMPS_Examples
  Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models
  ☆87Updated 3 years ago
• mrkllntschpp / lammps-tutorials
  LAMMPS tutorials for Beginners
  ☆406Updated 2 years ago
• tamaswells / VASP_script
  Useful scripts for VASP
  ☆196Updated 3 years ago
• nanotheorygroup / kaldo
  Anharmonic Lattice Dynamics
  ☆162Updated this week
• MCresearch / abacus-user-guide
  ABACUS开源软件的中文用户文档
  ☆31Updated 2 weeks ago
• i-pi / i-pi
  i-PI: a universal force engine
  ☆269Updated 2 weeks ago
• bigd4 / PyNEP
  A python interface of NEP
  ☆61Updated 9 months ago
• QuantumLab-ZY / HamGNN
  An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix
  ☆115Updated last week
• henniggroup / VASPsol
  Solvation model for the plane wave DFT code VASP.
  ☆159Updated last year
• Tingliangstu / Lammps_tools
  Some scripting tools used for lammps input or output
  ☆60Updated 3 months ago
• mzjb / DeepH-pack
  Deep neural networks for density functional theory Hamiltonian.
  ☆291Updated 11 months ago
• zhenxingwang / lammps-conp
  Constant potential method in LAMMPS
  ☆52Updated 2 years ago
• aboys-cb / NepTrainKit
  NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.
  ☆72Updated this week
• catalyticmaterials / cheat
  Computational tools for simulation of high-entropy alloy surfaces
  ☆16Updated 3 months ago
• dadaoqiuzhi / RMD_Digging
  RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…
  ☆47Updated 3 months ago