pyiron / pyiron_atomistics
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
- Defect analysis modules for pymatgen☆48Updated this week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆86Updated 2 weeks ago
- Atomistic Manipulation Toolkit☆36Updated 3 weeks ago
- Be a master builder of databases of material properties. Avoid the Kragle.☆59Updated last week
- Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.☆11Updated last year
- A JupyterLab launcher extension to view the molecular orbitals.☆16Updated 7 months ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆32Updated this week
- A Python library to calculate elastic properties of materials.☆58Updated 2 years ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆61Updated last year
- ☆67Updated last year
- Statistical Mechanics on Lattices☆78Updated 3 weeks ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Python package to analyse the structural dynamics of perovskites☆41Updated 4 months ago
- A Python library and command line interface for automated free energy calculations☆75Updated this week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆36Updated this week
- Python interface for VASP☆81Updated last week
- Python library written in C++ for calculation of local atomic structural environment☆60Updated 7 months ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated 9 months ago
- General purpose tools for high-throughput catalysis☆92Updated 9 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆65Updated 3 weeks ago
- NIST Interatomic Potential Repository property calculation tools☆23Updated 11 months ago
- Building blocks for scientific data pipelines☆39Updated last week
- Examples of using the Atomic Simulation Environment☆33Updated 9 years ago
- New version of dft-book for Quantum Espresso☆44Updated 5 years ago
- Specification of a common REST API for access to materials databases☆86Updated last month
- Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Scienc…☆27Updated 3 months ago
- Some examples of using pymatgen code☆22Updated 7 months ago
- Phonon for AiiDA☆19Updated last month
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆114Updated this week
- A module for ASE for elastic constants calculation.☆41Updated 2 months ago