cod-developers / cod-toolsLinks
Tools for handling CIF files, and CIF parsers used for the Crystallography Open Database (COD)
☆23Updated 4 months ago
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☆44Updated this week
- A vectorised implementation of the Debye Scattering Equation on CPU and GPU☆34Updated 9 months ago
- An ecosystem for digital reticular chemistry☆50Updated last year
- Descriptors (isometry invariants) of crystals based on geometry.☆34Updated 3 months ago
- Python Library for Automating Molecular Simulations☆86Updated this week
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- Python tool to manipulate Gaussian cube files☆47Updated 2 years ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆95Updated last month
- Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.☆16Updated last week
- A many-body extension of the FLARE code.☆36Updated 3 years ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆37Updated 2 years ago
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- Implements core functions for AiiDAlab.☆16Updated this week
- Computing representations for atomistic machine learning☆73Updated this week
- Moment Invariants Local Atomic Descriptor☆33Updated last year
- MolMod is a collection of molecular modelling tools for python.☆60Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆69Updated last year
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated this week
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆55Updated 11 months ago
- Specification of a common REST API for access to materials databases☆97Updated last week
- A python utility to convert between XYZ and Z-matrix geometries.☆42Updated 3 years ago
- AlabOS: Managing the workflows in the Autonomous lab☆46Updated 2 months ago
- ☆23Updated last week
- Atomistic Manipulation Toolkit☆36Updated 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 8 months ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆53Updated 3 weeks ago
- Tool for finding atomic environments in crystal structures☆22Updated 4 months ago
- Tools to interface ChIMES with various external codes.☆22Updated last month