Alternatives and similar repositories for n2p2

Users that are interested in n2p2 are comparing it to the libraries listed below

• i-pi / i-pi
  i-PI: a universal force engine
  ☆263Updated last week
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆170Updated 4 months ago
• FitSNAP / FitSNAP
  Software for generating machine-learning interatomic potentials for LAMMPS
  ☆167Updated 3 weeks ago
• deepmodeling / dpdata
  A Python package for manipulating atomistic data of software in computational science
  ☆212Updated this week
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆148Updated 11 months ago
• MaginnGroup / PyLAT
  ☆108Updated 2 years ago
• SMTG-Bham / doped
  doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…
  ☆191Updated this week
• mir-group / flare
  An open-source Python package for creating fast and accurate interatomic potentials.
  ☆327Updated 3 weeks ago
• materialsproject / atomate2
  atomate2 is a library of computational materials science workflows
  ☆223Updated last week
• libAtoms / QUIP
  libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
  ☆364Updated last month
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆90Updated last year
• MolSSI-BSE / basis_set_exchange
  A repository for quantum chemistry basis sets
  ☆173Updated 4 months ago
• MaterSim / PyXtal
  A code to generate atomic structure with symmetry
  ☆316Updated this week
• jewettaij / moltemplate
  A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
  ☆290Updated 3 months ago
• henniggroup / VASPsol
  Solvation model for the plane wave DFT code VASP.
  ☆153Updated 11 months ago
• ACEsuit / mace-foundations
  MACE foundation models (MP, OMAT, Matpes)
  ☆123Updated last week
• peteboyd / lammps_interface
  automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
  ☆153Updated 2 years ago
• QijingZheng / VaspBandUnfolding
  A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.
  ☆237Updated last month
• m3g / packmol
  Packmol - Initial configurations for molecular dynamics simulations
  ☆276Updated last week
• CederGroupHub / chgnet
  Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
  ☆313Updated 2 months ago
• simongravelle / lammps-input-files
  LAMMPS inputs and data files
  ☆257Updated 8 months ago
• brucefan1983 / Molecular-Dynamics-Simulation
  Sample codes for my book on molecular dynamics simulation
  ☆238Updated 4 months ago
• materialsvirtuallab / pymatgen-analysis-diffusion
  This add-on to pymatgen provides tools for analyzing diffusion in materials.
  ☆121Updated last week
• lammpstutorials / lammpstutorials.github.io
  LAMMPS tutorials for both beginners and advanced users
  ☆115Updated this week
• MDIL-SNU / SevenNet
  SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
  ☆183Updated this week
• Tomoki-YAMASHITA / CrySPY
  CrySPY is a crystal structure prediction tool written in Python.
  ☆132Updated last week
• nanotheorygroup / kaldo
  Anharmonic Lattice Dynamics
  ☆140Updated last week
• ttadano / alamode
  Ab initio simulator for thermal transport and lattice anharmonicity
  ☆170Updated 2 weeks ago
• atomisticnet / aenet
  Atomic interaction potentials based on artificial neural networks
  ☆118Updated 2 months ago
• abelcarreras / DynaPhoPy
  Phonon anharmonicity analysis from molecular dynamics
  ☆128Updated 7 months ago