diffpy / pyobjcrystLinks
Python bindings to ObjCryst++ Object-Oriented Crystallographic Library
☆17Updated 3 weeks ago
Alternatives and similar repositories for pyobjcryst
Users that are interested in pyobjcryst are comparing it to the libraries listed below
Sorting:
- A JupyterLab launcher extension to view the molecular orbitals.☆19Updated 11 months ago
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆34Updated 2 years ago
- Crystal structure container and parsers for structure formats.☆34Updated last month
- NIST Interatomic Potential Repository property calculation tools☆24Updated 3 weeks ago
- 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 7 months ago
- Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Scienc…☆26Updated this week
- Post-processing toolkit for electronic structure calculations☆17Updated 3 weeks ago
- ase interface for Quantum Espresso☆22Updated 4 years ago
- A one-stop-shop for handling data in computational spectroscopy☆16Updated 2 weeks ago
- Python tool to manipulate Gaussian cube files☆44Updated 2 years ago
- A package for plotting and manipulating 1D spectra☆11Updated last year
- jobflow is a library for writing computational workflows.☆105Updated last week
- Specification of a common REST API for access to materials databases☆94Updated last month
- A Basic Symmetry Module (Python)☆17Updated 4 months ago
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆50Updated 3 weeks ago
- ASE density-functional tight-binding calculator☆67Updated 7 months ago
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆46Updated last week
- Library first implementation of the D3 dispersion correction☆69Updated this week
- Be a master builder of databases of material properties. Avoid the Kragle.☆63Updated this week
- Data structures, algorithms, and parsing for crystallography☆50Updated 7 months ago
- ☆27Updated last month
- A physics computational framework for python and ipython☆38Updated last month
- ☆23Updated last week
- On-the-fly generator of space-group irreducible representations☆53Updated this week
- Nested Sampling code☆33Updated 2 months ago
- Course materials for NANO 106 - Crystallography of Materials☆35Updated 3 years ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Updated last year
- Atomistic Manipulation Toolkit☆36Updated this week
- Gauge-including magnetically induced currents.☆28Updated last year
- Library for Bayesian error estimation functionals for use in density functional theory codes☆26Updated 2 years ago