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…
  ☆221Updated last week
• SMTG-Bham / sumo
  Heavyweight plotting tools for ab initio calculations
  ☆234Updated 6 months ago
• janosh / pymatviz
  A toolkit for visualizations in materials informatics.
  ☆281Updated last week
• materialsproject / api
  New API client for the Materials Project
  ☆150Updated this week
• materialsvirtuallab / pymatgen-analysis-diffusion
  This add-on to pymatgen provides tools for analyzing diffusion in materials.
  ☆129Updated this week
• ACEsuit / mace-foundations
  MACE foundation models (MP, OMAT, Matpes)
  ☆164Updated last week
• hackingmaterials / amset
  Electronic transport properties from first-principles calculations
  ☆157Updated 2 weeks ago
• materialsproject / custodian
  A simple, robust and flexible just-in-time job management framework in Python.
  ☆166Updated 2 weeks ago
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆152Updated last year
• MaterSim / PyXtal
  A code to generate atomic structure with symmetry
  ☆345Updated last week
• SMTG-Bham / ShakeNBreak
  Defect structure-searching employing chemically-guided bond distortions
  ☆108Updated this week
• CompPhysVienna / n2p2
  n2p2 - A Neural Network Potential Package
  ☆241Updated 8 months ago
• FitSNAP / FitSNAP
  Software for generating machine-learning interatomic potentials for LAMMPS
  ☆179Updated last month
• henniggroup / VASPsol
  Solvation model for the plane wave DFT code VASP.
  ☆167Updated last month
• MDIL-SNU / SevenNet
  SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
  ☆201Updated this week
• i-pi / i-pi
  i-PI: a universal force engine
  ☆279Updated last month
• janosh / matbench-discovery
  An evaluation framework for machine learning models simulating high-throughput materials discovery.
  ☆199Updated last week
• hackingmaterials / robocrystallographer
  Automatic generation of crystal structure descriptions.
  ☆125Updated 3 weeks ago
• materialsvirtuallab / mlearn
  Benchmark Suite for Machine Learning Interatomic Potentials for Materials
  ☆107Updated 3 years ago
• hackingmaterials / atomate
  atomate is a powerful software for computational materials science and contains pre-built workflows.
  ☆260Updated last year
• robinzyb / cp2kdata
  cp2k postprocessing tools
  ☆72Updated 5 months ago
• Tomoki-YAMASHITA / CrySPY
  CrySPY is a crystal structure prediction tool written in Python.
  ☆144Updated last month
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆182Updated 9 months ago
• WMD-group / SMACT
  Python package to aid materials design and informatics
  ☆127Updated last week
• QuantumLab-ZY / HamGNN
  An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix
  ☆139Updated 2 weeks ago
• ICAMS / python-ace
  ☆99Updated last year
• ttadano / alamode
  Ab initio simulator for thermal transport and lattice anharmonicity
  ☆182Updated last week
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆84Updated 2 weeks ago
• deepmodeling / dpdata
  A Python package for manipulating atomistic data of software in computational science
  ☆235Updated this week
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆94Updated last year