Alternatives and similar repositories for public-docs

Users that are interested in public-docs are comparing it to the libraries listed below

• KRICT-DATA / Perov_CGCNN
  This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…
  ☆10Updated last year
• materialsproject / pymatgen-analysis-alloys
  pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …
  ☆16Updated 3 months ago
• jkitchin / dft-book-espresso
  New version of dft-book for Quantum Espresso
  ☆47Updated 5 years ago
• pyscf / pyscf-forge
  pyscf-forge is a staging ground for code that may be suitable for pyscf-core
  ☆43Updated last week
• KRICT-DATA / SIMD
  ☆15Updated 2 years ago
• M3RG-IITD / MDBENCHGNN
  ☆11Updated 2 years ago
• superstar54 / weas-widget
  A widget to visualize and edit atomic structures in Jupyter Notebook
  ☆46Updated this week
• lmhale99 / iprPy
  NIST Interatomic Potential Repository property calculation tools
  ☆12Updated 5 months ago
• masayoshi-ogura / HDNNP
  high dimensional neural network potential
  ☆22Updated 3 years ago
• deepmodeling / APEX
  APEX: Alloy Properties EXplorer using simulations
  ☆42Updated 8 months ago
• Ramprasad-Group / ML-DFT
  Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.
  ☆22Updated last year
• enze-chen / grip
  Grand canonical optimization of grain boundary phases.
  ☆31Updated 8 months ago
• simongravelle / GOMC-inputs
  Input script for Monte Carlo (GCMC) simulations
  ☆20Updated last year
• ceriottm / iam-notebooks
  Jupyter notebooks for the lectures of the Introduction to Atomistic Modeling
  ☆36Updated 6 months ago
• elcorto / pwtools
  pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…
  ☆72Updated 8 months ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆77Updated this week
• ML-Materials-Standards / ml-materials-checklist
  ☆34Updated last year
• mzjb / xDeepH
  Extended DeepH (xDeepH) method for magnetic materials.
  ☆40Updated 2 years ago
• libAtoms / workflow
  python workflow toolkit
  ☆43Updated last month
• aromanro / DFTAtom
  Density Functional Theory in real space, for atoms, LDA and LSDA
  ☆30Updated last month
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆111Updated last week
• PabloPiaggi / EnvironmentFinder
  Tool for finding atomic environments in crystal structures
  ☆23Updated 8 months ago
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆53Updated 2 years ago
• deepmodeling / DeePTB
  DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
  ☆101Updated last week
• stfc / janus-core
  Tools for machine learnt interatomic potentials
  ☆42Updated last week
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆23Updated last week
• deepmodeling / dpti
  A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
  ☆30Updated this week
• fermisurfaces / IFermi
  Fermi surface generation, analysis and visualisation.
  ☆98Updated last month
• Asif-Iqbal-Bhatti / High-Entropy-Alloys
  Generate random alloys and compute various properties
  ☆66Updated this week
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆41Updated last week