Alternatives and similar repositories for CrySPY

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

• hackingmaterials / robocrystallographer
  Automatic generation of crystal structure descriptions.
  ☆130Updated last week
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆94Updated last year
• materialyzeai / pymatgen-analysis-diffusion
  This add-on to pymatgen provides tools for analyzing diffusion in materials.
  ☆132Updated last week
• SMTG-Bham / ShakeNBreak
  Defect structure-searching employing chemically-guided bond distortions
  ☆112Updated 2 weeks ago
• MarsalekGroup / aml
  A... M... L...
  ☆52Updated 3 years ago
• simonverret / materials_data_api_scripts
  scripts to load all data from ICSD, Materials Project, and OQMD
  ☆67Updated 3 years ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆86Updated this week
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆82Updated last month
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆152Updated last year
• ACEsuit / mace-foundations
  MACE foundation models (MP, OMAT, mh-1)
  ☆197Updated 2 months ago
• materialyzeai / matcalc
  A python library for calculating materials properties from the PES
  ☆130Updated this week
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆134Updated last week
• materialyzeai / mlearn
  Benchmark Suite for Machine Learning Interatomic Potentials for Materials
  ☆109Updated 3 years ago
• msg-byu / enumlib
  Derivative structure enumeration library
  ☆81Updated last year
• advancesoftcorp / lammps
  Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.
  ☆62Updated 7 months ago
• ICAMS / python-ace
  ☆101Updated last year
• zhangylch / REANN
  ☆63Updated last year
• CederGroupHub / smol
  Statistical Mechanics on Lattices
  ☆92Updated this week
• MaginnGroup / PyLAT
  ☆112Updated 3 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…
  ☆234Updated last week
• freitas-rodrigo / FreeEnergyLAMMPS
  Examples demonstrating how to reproduce the results in the paper.
  ☆70Updated last year
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆72Updated last week
• SINGROUP / pycp2k
  Python Cp2k interface
  ☆100Updated 3 years ago
• atomisticnet / aenet
  Atomic interaction potentials based on artificial neural networks
  ☆126Updated last month
• MDIL-SNU / SevenNet
  SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
  ☆217Updated last week
• materialsproject / mapidoc
  Public repo for Materials API documentation
  ☆143Updated 3 years ago
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆48Updated 4 years ago
• QuantumLab-ZY / HamGNN
  An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix
  ☆158Updated last week
• WMD-group / SMACT
  Python package to aid materials design and informatics
  ☆128Updated last week
• VASPsol / VASPsol
  ☆75Updated 9 months ago