Alternatives and similar repositories for GPUMD:

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

• brucefan1983 / Molecular-Dynamics-Simulation
  Sample codes for my book on molecular dynamics simulation
  ☆214Updated last month
• deepmodeling / dpgen
  The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
  ☆326Updated this week
• deepmodeling / dpdata
  A Python package for manipulating atomistic data of software in computational science
  ☆205Updated this week
• deepmodeling / abacus-develop
  An electronic structure package based on either plane wave basis or numerical atomic orbitals.
  ☆188Updated this week
• libAtoms / QUIP
  libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
  ☆357Updated 5 months ago
• simongravelle / lammps-input-files
  LAMMPS inputs and data files
  ☆249Updated 5 months ago
• ttadano / alamode
  Ab initio simulator for thermal transport and lattice anharmonicity
  ☆163Updated last week
• abacusmodeling / abacus-develop
  An electronic structure package based on either plane wave basis or numerical atomic orbitals.
  ☆165Updated 2 months ago
• CompPhysVienna / n2p2
  n2p2 - A Neural Network Potential Package
  ☆233Updated 3 weeks ago
• phonopy / phonopy
  Phonon code
  ☆382Updated this week
• i-pi / i-pi
  i-PI: a universal force engine
  ☆248Updated last week
• jewettaij / moltemplate
  A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
  ☆278Updated last month
• mrkllntschpp / lammps-tutorials
  LAMMPS tutorials for Beginners
  ☆368Updated 2 years ago
• QijingZheng / VaspBandUnfolding
  A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.
  ☆224Updated 5 months ago
• peteboyd / lammps_interface
  automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
  ☆143Updated last year
• raman-sc / VASP
  Python program to evaluate off-resonance Raman activity using VASP code as the backend.
  ☆170Updated 8 years ago
• brucefan1983 / NEP_CPU
  CPU version of NEP
  ☆60Updated 3 weeks ago
• Jonsnow-willow / GPUMD-Wizard
  Material structure processing software based on ASE (Atomic Simulation Environment)
  ☆45Updated last week
• tang070205 / tools
  Some scripts for gpumd and nep
  ☆25Updated this week
• m3g / packmol
  Packmol - Initial configurations for molecular dynamics simulations
  ☆251Updated 2 weeks ago
• deepmodeling / deepmd-kit
  A deep learning package for many-body potential energy representation and molecular dynamics
  ☆1,596Updated this week
• dftbplus / dftbplus
  DFTB+ general package for performing fast atomistic simulations
  ☆349Updated this week
• mzjb / DeepH-pack
  Deep neural networks for density functional theory Hamiltonian.
  ☆267Updated 5 months ago
• nanotheorygroup / kaldo
  Anharmonic Lattice Dynamics
  ☆127Updated this week
• henniggroup / VASPsol
  Solvation model for the plane wave DFT code VASP.
  ☆148Updated 7 months ago
• aboys-cb / NepTrainKit
  NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.
  ☆33Updated this week
• dftd4 / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆173Updated last month
• FitSNAP / FitSNAP
  Software for generating machine-learning interatomic potentials for LAMMPS
  ☆164Updated last month
• tamuhey / python_1d_dft
  1D density functional theory code in Python
  ☆126Updated last year
• CederGroupHub / chgnet
  Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
  ☆285Updated 2 months ago