Alternatives and similar repositories for api:

Users that are interested in api 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…
  ☆160Updated this week
• materialsproject / atomate2
  atomate2 is a library of computational materials science workflows
  ☆189Updated this week
• hackingmaterials / robocrystallographer
  Automatic generation of crystal structure descriptions.
  ☆110Updated last month
• CederGroupHub / chgnet
  Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
  ☆273Updated last month
• materialsvirtuallab / pymatgen-analysis-diffusion
  This add-on to pymatgen provides tools for analyzing diffusion in materials.
  ☆105Updated this week
• SMTG-Bham / ShakeNBreak
  Defect structure-searching employing chemically-guided bond distortions
  ☆88Updated 2 weeks ago
• hackingmaterials / amset
  Electronic transport properties from first-principles calculations
  ☆137Updated this week
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆89Updated last year
• nanotheorygroup / kaldo
  Anharmonic Lattice Dynamics
  ☆128Updated this week
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆145Updated 7 months ago
• materialsproject / workshop
  The Materials Project Workshop Curriculum
  ☆112Updated last year
• peteboyd / lammps_interface
  automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
  ☆141Updated last year
• materialsvirtuallab / mlearn
  Benchmark Suite for Machine Learning Interatomic Potentials for Materials
  ☆105Updated 3 years ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆76Updated 2 months ago
• janosh / pymatviz
  A toolkit for visualizations in materials informatics.
  ☆185Updated this week
• CederGroupHub / smol
  Statistical Mechanics on Lattices
  ☆69Updated this week
• ACEsuit / mace-mp
  MACE-MP models
  ☆72Updated last month
• Tomoki-YAMASHITA / CrySPY
  CrySPY is a crystal structure prediction tool written in Python.
  ☆122Updated 8 months ago
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆157Updated 4 months ago
• MaginnGroup / PyLAT
  ☆106Updated 2 years ago
• MDIL-SNU / SevenNet
  SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
  ☆148Updated 2 weeks ago
• QuantumLab-ZY / HamGNN
  An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix
  ☆80Updated 2 weeks ago
• i-pi / i-pi
  i-PI: a universal force engine
  ☆247Updated last month
• jkitchin / vasp
  New ASE compliant Python interface to VASP
  ☆127Updated 2 years ago
• materialsproject / matbench
  Matbench: Benchmarks for materials science property prediction
  ☆142Updated 6 months ago
• SINGROUP / pycp2k
  Python Cp2k interface
  ☆92Updated 2 years ago
• janosh / matbench-discovery
  An evaluation framework for machine learning models simulating high-throughput materials discovery.
  ☆130Updated this week
• abelcarreras / DynaPhoPy
  Phonon anharmonicity analysis from molecular dynamics
  ☆119Updated 3 months ago
• ICAMS / python-ace
  ☆74Updated 3 months ago
• ulissigroup / vasp-interactive
  ☆65Updated last year