diffpy / diffpy.structure
Crystal structure container and parsers for structure formats.
☆35Updated 4 months ago
Alternatives and similar repositories for diffpy.structure:
Users that are interested in diffpy.structure are comparing it to the libraries listed below
- NIST Interatomic Potential Repository property calculation tools☆22Updated 10 months ago
- Set of scripts for working with Topas☆15Updated last year
- Reads crystallographic cif files and simulates diffraction☆58Updated last month
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆66Updated 7 months ago
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆45Updated this week
- LiquidDiffract is a GUI program to process experimental X-ray diffraction data of liquids/amorphous solids.☆19Updated 9 months ago
- Course materials for NANO 106 - Crystallography of Materials☆34Updated 2 years ago
- Python bindings to ObjCryst++ Object-Oriented Crystallographic Library☆17Updated 4 months ago
- Interatomic potential creating using DFT training data.☆28Updated 5 years ago
- Defect analysis modules for pymatgen☆47Updated this week
- Gaussian and Lorentzian smearing of simulated spectra☆38Updated 5 months ago
- A Basic Symmetry Module (Python)☆16Updated 8 months ago
- DiffPy-CMI tutorial files for the ADD2019 workshop, ILL, Grenoble☆12Updated 5 years ago
- Examples of using the Atomic Simulation Environment☆33Updated 9 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- A Python interface to the electron microscopy simulation program QSTEM☆62Updated 4 years ago
- Fermi surface generation, analysis and visualisation.☆93Updated last week
- Atomistic Manipulation Toolkit☆36Updated 2 weeks ago
- MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers…☆23Updated last year
- Tools related to X-ray absorption spectroscopy (XAS)☆18Updated 8 months ago
- ☆28Updated 2 weeks ago
- potfit force-matching code☆34Updated last year
- ☆19Updated this week
- A module for ASE for elastic constants calculation.☆41Updated last month
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆56Updated last year
- On-the-fly generator of space-group irreducible representations☆49Updated this week
- Python library written in C++ for calculation of local atomic structural environment☆59Updated 6 months ago
- Be a master builder of databases of material properties. Avoid the Kragle.☆56Updated this week
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆85Updated 10 months ago
- Debye's scattering equation & other analysis of atomistic models.☆52Updated last year