Alternatives and similar repositories for pyiron_atomistics

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

• usnistgov / intermat
  Project to setup and analyze interface calculations using density functional theory.
  ☆23Updated 5 months ago
• aiidalab / aiidalab
  Implements core functions for AiiDAlab.
  ☆16Updated last month
• symmy596 / SurfinPy
  Thermodynamic Phase Diagram Generator
  ☆57Updated 3 years ago
• lmhale99 / atomman
  Atomistic Manipulation Toolkit
  ☆36Updated 5 months ago
• materialsproject / pymatgen-analysis-defects
  Defect analysis modules for pymatgen
  ☆61Updated 2 weeks ago
• aiida-phonopy / aiida-phonopy
  The official AiiDA plugin for Phonopy
  ☆20Updated last month
• Materials-Consortia / OPTIMADE
  Specification of a common REST API for access to materials databases
  ☆101Updated this week
• bjmorgan / bsym
  A Basic Symmetry Module (Python)
  ☆17Updated 2 months ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆41Updated last week
• pyscal / pyscal3
  More efficient and faster version of pyscal
  ☆28Updated 2 weeks ago
• ttadano / ALM
  ☆21Updated last year
• aiidaplugins / aiida-lammps
  LAMMPS plugin for AiiDA
  ☆27Updated 2 weeks ago
• ksyang2013 / aimsgb
  Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)
  ☆70Updated last year
• CJBartel / predict-gibbs-energies
  ☆22Updated 5 years ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆77Updated 2 weeks ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆69Updated last year
• materialyzeai / nano281
  Data Science for Materials Science
  ☆66Updated this week
• usnistgov / iprPy
  NIST Interatomic Potential Repository property calculation tools
  ☆23Updated 6 months ago
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆112Updated last week
• paolodeangelis / SEI_builder
  This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…
  ☆12Updated 3 weeks ago
• romerogroup / MechElastic
  A Python library to calculate elastic properties of materials.
  ☆60Updated 6 months ago
• mturiansky / abcv
  A python-based crystal viewer built upon the fresnel and pymatgen libraries.
  ☆16Updated last year
• materialsproject / emmet
  Be a master builder of databases of material properties. Avoid the Kragle.
  ☆65Updated this week
• pauliacomi / pyGAPS
  A framework for processing adsorption data and isotherm fitting
  ☆84Updated 11 months ago
• materialsproject / maggma
  Building blocks for scientific data pipelines
  ☆43Updated 2 weeks ago
• pyiron / pylammpsmpi
  Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…
  ☆36Updated last week
• jkitchin / dft-book-espresso
  New version of dft-book for Quantum Espresso
  ☆47Updated 5 years ago
• AI-multimodal / Lightshow
  A one-stop-shop for handling data in computational spectroscopy
  ☆17Updated 2 weeks ago
• nomad-coe / electronic-parsers
  ☆23Updated last week
• robinzyb / ECToolkits
  A package to process electrochemical results from atomistic simulations.
  ☆16Updated 6 months ago