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 4 months ago
• lmhale99 / atomman
  Atomistic Manipulation Toolkit
  ☆36Updated 4 months ago
• materialsproject / pymatgen-analysis-defects
  Defect analysis modules for pymatgen
  ☆61Updated this week
• aiidalab / aiidalab
  Implements core functions for AiiDAlab.
  ☆17Updated last week
• robinzyb / ECToolkits
  A package to process electrochemical results from atomistic simulations.
  ☆16Updated 6 months ago
• pyscal / pyscal3
  More efficient and faster version of pyscal
  ☆25Updated 8 months ago
• aiidaplugins / aiida-lammps
  LAMMPS plugin for AiiDA
  ☆26Updated this week
• symmy596 / SurfinPy
  Thermodynamic Phase Diagram Generator
  ☆57Updated 3 years ago
• materialyzeai / nano281
  Data Science for Materials Science
  ☆66Updated last week
• materialsproject / emmet
  Be a master builder of databases of material properties. Avoid the Kragle.
  ☆63Updated this week
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆69Updated last year
• CJBartel / predict-gibbs-energies
  ☆21Updated 5 years ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated this week
• aiida-phonopy / aiida-phonopy
  The official AiiDA plugin for Phonopy
  ☆20Updated 3 weeks ago
• pylada / pylada-defects
  A computational framework to automate point defect calculations
  ☆38Updated 7 years ago
• ksyang2013 / aimsgb
  Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)
  ☆69Updated last year
• Asif-Iqbal-Bhatti / High-Entropy-Alloys
  Generate random alloys and compute various properties
  ☆64Updated last year
• pyiron / pylammpsmpi
  Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…
  ☆35Updated last week
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆40Updated last week
• Materials-Consortia / OPTIMADE
  Specification of a common REST API for access to materials databases
  ☆98Updated 3 weeks ago
• lmmentel / ase-espresso
  ase interface for Quantum Espresso
  ☆22Updated 4 years ago
• materialsproject / MPContribs
  Platform for materials scientists to contribute and disseminate their materials data through Materials Project
  ☆39Updated this week
• AI-multimodal / Lightshow
  A one-stop-shop for handling data in computational spectroscopy
  ☆17Updated last week
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆77Updated last week
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆108Updated last week
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• plrodolfo / FluidFreeEnergyforLAMMPS
  Fluid-phase Free-energy Calculation package for LAMMPS
  ☆29Updated 3 years ago
• BlauGroup / RNMC
  ☆21Updated last year
• lyg-ucl / md2d
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆22Updated 2 years ago
• mturiansky / abcv
  A python-based crystal viewer built upon the fresnel and pymatgen libraries.
  ☆16Updated last year