TRI-AMDD / trixsLinks
Toyota Research Institute X-ray Spectroscopy. Tools for machine learning of XANES.
☆12Updated 3 years ago
Alternatives and similar repositories for trixs
Users that are interested in trixs are comparing it to the libraries listed below
Sorting:
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated 11 months ago
- A one-stop-shop for handling data in computational spectroscopy☆16Updated 3 months ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆40Updated 8 months ago
- The Element Movers Distance for chemical composition similarity☆34Updated 2 months ago
- Python library written in C++ for calculation of local atomic structural environment☆61Updated 9 months ago
- ☆20Updated 3 weeks ago
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆32Updated 2 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆30Updated 2 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆68Updated last month
- Crystal structure container and parsers for structure formats.☆34Updated this week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆62Updated last year
- Defect analysis modules for pymatgen☆49Updated this week
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16Updated last year
- Deep learning framework for atomistic image data☆34Updated 4 months ago
- A module for ASE for elastic constants calculation.☆42Updated 4 months ago
- Deep learning for crystal-structure recognition and analysis of atomic structures☆41Updated 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 4 months ago
- A Python library and command line interface for automated free energy calculations☆79Updated 3 weeks ago
- Grand canonical optimization of grain boundary phases.☆21Updated 3 weeks ago
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆50Updated this week
- GUI4dft - first free SIESTA oriented GUI☆24Updated 2 weeks ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆38Updated 9 months ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆90Updated this week
- Examples of using the Atomic Simulation Environment☆35Updated 9 years ago
- Interatomic potential creating using DFT training data.☆28Updated 5 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆24Updated 2 years ago
- gpaw-tools is a powerful and user-friendly UI/GUI tool for conducting Density Functional Theory (DFT) and molecular dynamics (MD) calcula…☆26Updated last month
- ☆68Updated 2 years ago
- Python package to analyse the structural dynamics of perovskites☆41Updated 5 months ago