cod-developers / cod-toolsLinks
Tools for handling CIF files, and CIF parsers used for the Crystallography Open Database (COD)
☆23Updated last week
Alternatives and similar repositories for cod-tools
Users that are interested in cod-tools are comparing it to the libraries listed below
Sorting:
- Building blocks for scientific data pipelines☆43Updated last week
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Yaff is yet another force-field code☆37Updated 3 years ago
- A one-stop-shop for handling data in computational spectroscopy☆17Updated last week
- ☆23Updated this week
- A vectorised implementation of the Debye Scattering Equation on CPU and GPU☆34Updated last year
- Specification of a common REST API for access to materials databases☆100Updated last month
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆21Updated last year
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated last week
- Library for Crystal Symmetry in Rust☆69Updated this week
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆38Updated 2 years ago
- Implements core functions for AiiDAlab.☆16Updated last month
- A scalable and versatile library to generate representations for atomic-scale learning☆83Updated 2 years ago
- Solid-state synthesis science analyzer. Thermo, features, ML, and more.☆26Updated 3 years ago
- Descriptors (isometry invariants) of crystals based on geometry.☆37Updated 2 months ago
- ☆36Updated 3 months ago
- An ecosystem for digital reticular chemistry☆52Updated last year
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- Library first implementation of the D3 dispersion correction☆77Updated 5 months ago
- Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.☆16Updated last month
- Python Library for Automating Molecular Simulations☆88Updated this week
- Tool for finding atomic environments in crystal structures☆23Updated 8 months ago
- ASE density-functional tight-binding calculator☆68Updated last year
- ☆73Updated 2 years ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆40Updated this week
- BET Surface Identification - a program that fully implements the rouquerol criteria☆21Updated 2 years ago
- A fully featured ASE calculator for xTB☆22Updated last year
- Moment Invariants Local Atomic Descriptor☆34Updated last year
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆21Updated last year
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year