diffpy / diffpy.structureLinks
Crystal structure container and parsers for structure formats.
☆35Updated this week
Alternatives and similar repositories for diffpy.structure
Users that are interested in diffpy.structure are comparing it to the libraries listed below
Sorting:
- Python bindings to ObjCryst++ Object-Oriented Crystallographic Library☆17Updated 8 months ago
- Course materials for NANO 106 - Crystallography of Materials☆34Updated 3 years ago
- LiquidDiffract is a GUI program to process experimental X-ray diffraction data of liquids/amorphous solids.☆20Updated this week
- Atomistic Manipulation Toolkit☆36Updated 2 months ago
- Set of scripts for working with Topas☆16Updated 2 months ago
- NIST Interatomic Potential Repository property calculation tools☆23Updated last year
- A one-stop-shop for handling data in computational spectroscopy☆16Updated 4 months ago
- Python library written in C++ for calculation of local atomic structural environment☆62Updated 9 months ago
- Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Scienc…☆27Updated last month
- Building blocks for scientific data pipelines☆40Updated this week
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆45Updated this week
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated 11 months ago
- Atomistic Manipulation Toolkit☆89Updated 4 months ago
- Jupyter notebooks for the Computing and Comunication skills 1st Year Materials Science Course at Manchester☆46Updated last year
- A Basic Symmetry Module (Python)☆17Updated 2 months ago
- Defect analysis modules for pymatgen☆49Updated 2 weeks ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆69Updated last month
- More efficient and faster version of pyscal☆21Updated last month
- Library for Bayesian error estimation functionals for use in density functional theory codes☆24Updated 2 years ago
- Free Objects for Crystallography : Fox / ObjCryst++☆23Updated 9 months ago
- ☆31Updated this week
- ASE density-functional tight-binding calculator☆67Updated 5 months ago
- DiffPy-CMI tutorial files for the ADD2019 workshop, ILL, Grenoble☆13Updated 6 years ago
- MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments☆26Updated this week
- A module for ASE for elastic constants calculation.☆45Updated 4 months ago
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆86Updated 2 weeks ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated last year
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆20Updated 5 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- Reads crystallographic cif files and simulates diffraction☆64Updated last month