Alternatives and similar repositories for pyiron_atomistics

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

• lmhale99 / atomman
  Atomistic Manipulation Toolkit
  ☆36Updated 4 months ago
• usnistgov / intermat
  Project to setup and analyze interface calculations using density functional theory.
  ☆23Updated 3 months ago
• pyiron / pylammpsmpi
  Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…
  ☆35Updated this week
• aiidalab / aiidalab
  Implements core functions for AiiDAlab.
  ☆17Updated 3 weeks ago
• bjmorgan / bsym
  A Basic Symmetry Module (Python)
  ☆17Updated last month
• materialsproject / pymatgen-analysis-defects
  Defect analysis modules for pymatgen
  ☆61Updated this week
• aiida-phonopy / aiida-phonopy
  The official AiiDA plugin for Phonopy
  ☆20Updated 3 weeks ago
• symmy596 / SurfinPy
  Thermodynamic Phase Diagram Generator
  ☆56Updated 3 years ago
• ksyang2013 / aimsgb
  Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)
  ☆69Updated last year
• pyscal / pyscal3
  More efficient and faster version of pyscal
  ☆25Updated 7 months ago
• romerogroup / MechElastic
  A Python library to calculate elastic properties of materials.
  ☆59Updated 5 months ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated this week
• materialsproject / emmet
  Be a master builder of databases of material properties. Avoid the Kragle.
  ☆63Updated this week
• Asif-Iqbal-Bhatti / High-Entropy-Alloys
  Generate random alloys and compute various properties
  ☆64Updated last year
• ttadano / ALM
  ☆21Updated last year
• jkitchin / dft-book-espresso
  New version of dft-book for Quantum Espresso
  ☆47Updated 5 years ago
• aiidaplugins / aiida-lammps
  LAMMPS plugin for AiiDA
  ☆26Updated last week
• chrisjsewell / ase-notebook
  Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.
  ☆34Updated 3 years ago
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆39Updated 2 weeks ago
• pylada / pylada-defects
  A computational framework to automate point defect calculations
  ☆38Updated 7 years ago
• BlauGroup / RNMC
  ☆20Updated last year
• bbye98 / mdcraft
  A Python assistant for performing and analyzing molecular dynamics simulations of soft matter systems
  ☆17Updated 4 months ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆76Updated this week
• deepmodeling / APEX
  APEX: Alloy Properties EXplorer using simulations
  ☆41Updated 7 months ago
• mturiansky / abcv
  A python-based crystal viewer built upon the fresnel and pymatgen libraries.
  ☆16Updated last year
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆69Updated last year
• nomad-coe / electronic-parsers
  ☆23Updated last week
• berquist / chargemol
  2017-09-26 Linux source.
  ☆20Updated 4 years ago
• FedeDat / VASP-tutorial
  Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…
  ☆30Updated 3 years ago
• Materials-Consortia / OPTIMADE
  Specification of a common REST API for access to materials databases
  ☆98Updated last week