Alternatives and similar repositories for atomate2:

Users that are interested in atomate2 are comparing it to the libraries listed below

• SMTG-Bham / doped
  doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…
  ☆158Updated this week
• hackingmaterials / amset
  Electronic transport properties from first-principles calculations
  ☆137Updated 3 weeks ago
• janosh / pymatviz
  A toolkit for visualizations in materials informatics.
  ☆185Updated this week
• materialsvirtuallab / pymatgen-analysis-diffusion
  This add-on to pymatgen provides tools for analyzing diffusion in materials.
  ☆104Updated 3 weeks ago
• i-pi / i-pi
  i-PI: a universal force engine
  ☆244Updated last week
• SMTG-Bham / ShakeNBreak
  Defect structure-searching employing chemically-guided bond distortions
  ☆86Updated this week
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆74Updated last month
• SMTG-Bham / sumo
  Heavyweight plotting tools for ab initio calculations
  ☆212Updated last month
• hackingmaterials / atomate
  atomate is a powerful software for computational materials science and contains pre-built workflows.
  ☆248Updated 6 months ago
• romerogroup / pyprocar
  A Python library for electronic structure pre/post-processing
  ☆175Updated last week
• vasp-dev / py4vasp
  Python interface for VASP
  ☆80Updated this week
• hackingmaterials / robocrystallographer
  Automatic generation of crystal structure descriptions.
  ☆107Updated last month
• skelton-group / Phonopy-Spectroscopy
  A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.
  ☆151Updated 10 months ago
• CederGroupHub / chgnet
  Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
  ☆268Updated 2 weeks ago
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆89Updated 11 months ago
• CederGroupHub / smol
  Statistical Mechanics on Lattices
  ☆68Updated this week
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆156Updated 3 months ago
• FitSNAP / FitSNAP
  Software for generating machine-learning interatomic potentials for LAMMPS
  ☆160Updated 2 weeks ago
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆83Updated 2 weeks ago
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆145Updated 7 months ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆64Updated this week
• ttadano / alamode
  Ab initio simulator for thermal transport and lattice anharmonicity
  ☆157Updated last week
• Tomoki-YAMASHITA / CrySPY
  CrySPY is a crystal structure prediction tool written in Python.
  ☆121Updated 8 months ago
• MaginnGroup / PyLAT
  ☆106Updated 2 years ago
• atomisticnet / aenet
  Atomic interaction potentials based on artificial neural networks
  ☆117Updated 2 years ago
• WMD-group / SMACT
  Python package to aid materials design and informatics
  ☆104Updated this week
• abelcarreras / DynaPhoPy
  Phonon anharmonicity analysis from molecular dynamics
  ☆117Updated 2 months ago
• materialsproject / api
  New API client for the Materials Project
  ☆126Updated 3 weeks ago
• henniggroup / VASPsol
  Solvation model for the plane wave DFT code VASP.
  ☆144Updated 6 months ago
• materialsvirtuallab / matgenb
  Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
  ☆238Updated 6 months ago