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
  ☆284Updated last month
• FitSNAP / FitSNAP
  Software for generating machine-learning interatomic potentials for LAMMPS
  ☆179Updated 3 months ago
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆185Updated last week
• mir-group / flare
  An open-source Python package for creating fast and accurate interatomic potentials.
  ☆342Updated 4 months ago
• jewettaij / moltemplate
  A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
  ☆308Updated 2 months ago
• MaterSim / PyXtal
  A code to generate atomic structure with symmetry
  ☆353Updated this week
• libAtoms / QUIP
  libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
  ☆377Updated this week
• deepmodeling / dpdata
  A Python package for manipulating atomistic data of software in computational science
  ☆241Updated 3 weeks ago
• MaginnGroup / PyLAT
  ☆112Updated 3 years ago
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆152Updated last year
• peteboyd / lammps_interface
  automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
  ☆162Updated 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…
  ☆230Updated last week
• simongravelle / lammps-input-files
  LAMMPS inputs and data files
  ☆291Updated last year
• nanotheorygroup / kaldo
  Anharmonic Lattice Dynamics
  ☆167Updated 2 weeks ago
• materialyzeai / pymatgen-analysis-diffusion
  This add-on to pymatgen provides tools for analyzing diffusion in materials.
  ☆133Updated last week
• ACEsuit / mace-foundations
  MACE foundation models (MP, OMAT, Matpes)
  ☆189Updated last month
• jkitchin / vasp
  New ASE compliant Python interface to VASP
  ☆138Updated this week
• henniggroup / VASPsol
  Solvation model for the plane wave DFT code VASP.
  ☆171Updated 3 months ago
• m3g / packmol
  Packmol - Initial configurations for molecular dynamics simulations
  ☆328Updated last month
• atomisticnet / aenet
  Atomic interaction potentials based on artificial neural networks
  ☆126Updated 3 weeks ago
• SMTG-Bham / sumo
  Heavyweight plotting tools for ab initio calculations
  ☆239Updated 8 months ago
• MolSSI-BSE / basis_set_exchange
  A repository for quantum chemistry basis sets
  ☆186Updated last month
• lammpstutorials / lammpstutorials.github.io
  LAMMPS tutorials for both beginners and advanced users
  ☆132Updated 3 months ago
• iRASPA / RASPA2
  Classical molecular simulation code
  ☆147Updated last year
• vitroid / GenIce
  A swiss army knife to generate proton-disordered ice structures.
  ☆80Updated 3 weeks ago
• materialsproject / atomate2
  atomate2 is a library of computational materials science workflows
  ☆265Updated this week
• materialyzeai / matgenb
  Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
  ☆273Updated last week
• robinzyb / cp2kdata
  cp2k postprocessing tools
  ☆75Updated 3 weeks ago
• materialyzeai / mlearn
  Benchmark Suite for Machine Learning Interatomic Potentials for Materials
  ☆109Updated 3 years ago
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆94Updated last year