pyiron / pyiron_atomistics
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
☆45Updated this week
Alternatives and similar repositories for pyiron_atomistics:
Users that are interested in pyiron_atomistics are comparing it to the libraries listed below
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆84Updated this week
- Defect analysis modules for pymatgen☆47Updated last week
- Be a master builder of databases of material properties. Avoid the Kragle.☆56Updated this week
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆31Updated last week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆59Updated 11 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆31Updated 10 months ago
- Examples of using the Atomic Simulation Environment☆33Updated 9 years ago
- Atomistic Manipulation Toolkit☆36Updated this week
- ☆66Updated last year
- A Python library to calculate elastic properties of materials.☆55Updated 2 years ago
- Python tools to handle CP2K output files☆37Updated last week
- Python library written in C++ for calculation of local atomic structural environment☆59Updated 5 months ago
- NIST Interatomic Potential Repository property calculation tools☆22Updated 9 months ago
- Python package to analyse the structural dynamics of perovskites☆40Updated 2 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- Tools related to X-ray absorption spectroscopy (XAS)☆18Updated 7 months ago
- A Python library and command line interface for automated free energy calculations☆76Updated 2 months ago
- General purpose tools for high-throughput catalysis☆88Updated 8 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆40Updated last week
- ase interface for Quantum Espresso☆21Updated 4 years ago
- Library first implementation of the D3 dispersion correction☆60Updated 2 months ago
- Building blocks for scientific data pipelines☆39Updated this week
- Open-source first-principles computational toolkit for the efficient calculation of the strength of materials in 1D, 2D, and 3D materials…☆17Updated 9 months ago
- A collection of crystal structures from first-principles simulations☆29Updated 4 years ago
- Band structure unfolding made easy!☆45Updated this week
- A module for ASE for elastic constants calculation.☆41Updated last month
- New version of dft-book for Quantum Espresso☆44Updated 4 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆63Updated last week
- Tutorial material for hands-on sessions (work in progress)☆23Updated 3 years ago
- Automatic generation of crystal structure descriptions.☆110Updated 2 months ago