Alternatives and similar repositories for ai2-kit:

Users that are interested in ai2-kit are comparing it to the libraries listed below

• robinzyb / cp2kdata
  cp2k postprocessing tools
  ☆63Updated last month
• ulissigroup / vasp-interactive
  ☆63Updated last year
• advancesoftcorp / lammps
  Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.
  ☆42Updated 7 months ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆56Updated 5 months ago
• tobacco-mofs / tobacco_3.0
  ☆50Updated 3 years ago
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆83Updated this week
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆29Updated last month
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆37Updated last year
• SMTG-Bham / surfaxe
  Dealing with slabs for first principles calculations of surfaces
  ☆59Updated last year
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆64Updated this week
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆25Updated last month
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆46Updated 2 years ago
• zhangylch / REANN
  ☆56Updated last month
• mogroupumd / aimd
  ☆40Updated 6 years ago
• hellozhaoming / FCP-vasp-ase
  ASE interface for fully constant potential with VASP
  ☆29Updated 3 months ago
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆34Updated last year
• VASPsol / VASPsol
  ☆39Updated 9 months ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆74Updated last month
• MarsalekGroup / aml
  A... M... L...
  ☆47Updated 2 years ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆35Updated this week
• cp2k / cp2k-output-tools
  Python tools to handle CP2K output files
  ☆36Updated this week
• BingqingCheng / cace
  ☆56Updated this week
• SMTG-Bham / ShakeNBreak
  Defect structure-searching employing chemically-guided bond distortions
  ☆86Updated this week
• materialsproject / pymatgen-analysis-defects
  Defect analysis modules for pymatgen
  ☆44Updated this week
• mbkumar / pycdt
  ☆47Updated 2 years ago
• SINGROUP / pycp2k
  Python Cp2k interface
  ☆91Updated 2 years ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆84Updated 3 months ago
• paduagroup / clandp
  Force field for ionic liquids
  ☆59Updated 5 months ago
• materialsvirtuallab / matcalc
  A python library for calculating materials properties from the PES
  ☆70Updated 2 months ago
• zhenxingwang / lammps-conp
  Constant potential method in LAMMPS
  ☆48Updated last year