Alternatives and similar repositories for CrySPY:

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

• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆90Updated last year
• SMTG-Bham / doped
  doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…
  ☆182Updated this week
• hackingmaterials / robocrystallographer
  Automatic generation of crystal structure descriptions.
  ☆115Updated 2 weeks ago
• SMTG-Bham / ShakeNBreak
  Defect structure-searching employing chemically-guided bond distortions
  ☆92Updated last week
• ACEsuit / mace-foundations
  MACE foundation models (MP, OMAT, Matpes)
  ☆103Updated last month
• MDIL-SNU / SevenNet
  SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
  ☆172Updated this week
• materialsvirtuallab / mlearn
  Benchmark Suite for Machine Learning Interatomic Potentials for Materials
  ☆106Updated 3 years ago
• by256 / icsg3d
  3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)
  ☆41Updated 2 years ago
• abelcarreras / DynaPhoPy
  Phonon anharmonicity analysis from molecular dynamics
  ☆124Updated 6 months ago
• materialsvirtuallab / pymatgen-analysis-diffusion
  This add-on to pymatgen provides tools for analyzing diffusion in materials.
  ☆116Updated this week
• abelcarreras / phonolammps
  LAMMPS interface for phonon calculations using phonopy
  ☆86Updated 8 months ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆76Updated 2 weeks ago
• msg-byu / enumlib
  Derivative structure enumeration library
  ☆71Updated 5 months ago
• ICAMS / python-ace
  ☆83Updated 5 months ago
• ttadano / alamode
  Ab initio simulator for thermal transport and lattice anharmonicity
  ☆167Updated this week
• kumagai-group / pydefect
  Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.
  ☆58Updated last week
• MaginnGroup / PyLAT
  ☆108Updated 2 years ago
• zhangylch / REANN
  ☆58Updated 4 months ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆66Updated 2 weeks ago
• henniggroup / VASPsol
  Solvation model for the plane wave DFT code VASP.
  ☆149Updated 9 months ago
• CederGroupHub / smol
  Statistical Mechanics on Lattices
  ☆79Updated last week
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆145Updated 10 months ago
• simonverret / materials_data_api_scripts
  scripts to load all data from ICSD, Materials Project, and OQMD
  ☆56Updated 2 years ago
• matlantis-pfcc / atomistic-simulation-tutorial
  Atomistic simulation hands on tutorial on Matlantis
  ☆43Updated 5 months ago
• advancesoftcorp / lammps
  Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.
  ☆52Updated last month
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆76Updated this week
• atomisticnet / aenet
  Atomic interaction potentials based on artificial neural networks
  ☆118Updated 3 weeks ago
• JARVIS-Materials-Design / jarvis-tools-notebooks
  A Google-Colab Notebook Collection for Materials Design: https://jarvis.nist.gov/
  ☆82Updated 3 months ago
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆87Updated last month
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆47Updated 3 years ago