pyiron / pyiron_atomisticsLinks
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
☆45Updated last week
Alternatives and similar repositories for pyiron_atomistics
Users that are interested in pyiron_atomistics are comparing it to the libraries listed below
Sorting:
- Defect analysis modules for pymatgen☆49Updated this week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆62Updated last year
- LAMMPS plugin for AiiDA☆25Updated this week
- Python library written in C++ for calculation of local atomic structural environment☆61Updated 9 months ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- Phonon for AiiDA☆20Updated 2 months ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆90Updated this week
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated 11 months ago
- Atomistic Manipulation Toolkit☆36Updated 2 months ago
- A Python library to calculate elastic properties of materials.☆58Updated 3 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆24Updated 2 years ago
- Be a master builder of databases of material properties. Avoid the Kragle.☆59Updated last week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- ☆68Updated 2 years ago
- Examples of using the Atomic Simulation Environment☆35Updated 9 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆38Updated this week
- A Basic Symmetry Module (Python)☆17Updated last month
- A module for ASE for elastic constants calculation.☆42Updated 4 months ago
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago
- A JupyterLab launcher extension to view the molecular orbitals.☆18Updated 8 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆68Updated last month
- A computational framework to automate point defect calculations☆36Updated 7 years ago
- Implements core functions for AiiDAlab.☆16Updated this week
- NIST Interatomic Potential Repository property calculation tools☆23Updated last year
- Python package to analyse the structural dynamics of perovskites☆41Updated 5 months ago
- The Element Movers Distance for chemical composition similarity☆34Updated 2 months ago
- Generating Deep Potential with Python☆67Updated this week
- Python tools to handle CP2K output files☆39Updated this week
- ase interface for Quantum Espresso☆22Updated 4 years ago
- A collection of crystal structures from first-principles simulations☆32Updated 5 years ago