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
  ☆207Updated this week
• deepmodeling / dpgen
  The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
  ☆329Updated this week
• henniggroup / VASPsol
  Solvation model for the plane wave DFT code VASP.
  ☆148Updated 8 months ago
• CompPhysVienna / n2p2
  n2p2 - A Neural Network Potential Package
  ☆234Updated last week
• MaginnGroup / PyLAT
  ☆108Updated 2 years ago
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆165Updated last month
• simongravelle / lammps-input-files
  LAMMPS inputs and data files
  ☆249Updated 5 months ago
• lammpstutorials / lammpstutorials.github.io
  LAMMPS tutorials for both beginners and advanced users
  ☆108Updated this week
• i-pi / i-pi
  i-PI: a universal force engine
  ☆250Updated this week
• jewettaij / moltemplate
  A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
  ☆280Updated this week
• SMTG-Bham / doped
  doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…
  ☆168Updated last week
• stanfordbshan / CompMatBook
  Computational Materials Science(Book)
  ☆85Updated 3 months ago
• tamaswells / VASP_script
  Useful scripts for VASP
  ☆185Updated 3 years ago
• peteboyd / lammps_interface
  automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
  ☆143Updated last year
• deepmodeling / abacus-develop
  An electronic structure package based on either plane wave basis or numerical atomic orbitals.
  ☆188Updated this week
• QijingZheng / Hefei-NAMD
  ab-initio nonadiabatic molecular dynamics program
  ☆102Updated 10 months ago
• Tingliangstu / Lammps_tools
  Some scripting tools used for lammps input or output
  ☆58Updated 2 years ago
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆144Updated 8 months ago
• tamuhey / python_1d_dft
  1D density functional theory code in Python
  ☆127Updated last year
• CederGroupHub / chgnet
  Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
  ☆291Updated 2 months ago
• FitSNAP / FitSNAP
  Software for generating machine-learning interatomic potentials for LAMMPS
  ☆165Updated 2 months ago
• MaterSim / PyXtal
  A code to generate atomic structure with symmetry
  ☆302Updated this week
• QuantumLab-ZY / HamGNN
  An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix
  ☆85Updated 3 weeks ago
• robinzyb / cp2kdata
  cp2k postprocessing tools
  ☆65Updated last month
• Chengcheng-Xiao / VASP_OPT_AXIS
  Fix lattice component(s) during relaxation in VASP
  ☆116Updated 2 years ago
• jkitchin / vasp
  New ASE compliant Python interface to VASP
  ☆127Updated 2 years ago
• materialsproject / atomate2
  atomate2 is a library of computational materials science workflows
  ☆197Updated this week
• m3g / packmol
  Packmol - Initial configurations for molecular dynamics simulations
  ☆251Updated this week
• QijingZheng / VaspBandUnfolding
  A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.
  ☆224Updated 5 months ago
• dwsideriusNIST / LAMMPS_Examples
  Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models
  ☆81Updated 3 years ago