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16 search results found

Awesome Materials Informatics ⭐ 310

Curated list of known efforts in materials informatics = modern materials science

Recipro ⭐ 101

The software ReciPro makes various crystallographic calculations, visualizes a crystal structure, simulates a diffraction pattern and high-resolution TEM image, indexes diffraction spots, plots stereographic projection, and so on.

Robocrystallographer ⭐ 70

Automatic generation of crystal structure descriptions.

Crystals ⭐ 36

Data structures, algorithms, and parsing for crystallography

Mpds Api ⭐ 23

Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Science

Materials informatics framework for ab initio data repositories

Cifplayer ⭐ 18

Minimalistic and fast HTML5 visualization of chemical structures in CIF, POSCAR, and OPTIMADE formats

Spglib.jl ⭐ 15

A Julia wrapper for the spglib C-API

Crystals ⭐ 11

Crystallographic files of common materials, elements, oxides, for visualization in Avogadro

Mpds Ml Labs ⭐ 10

This is the proof of concept, how a relatively unsophisticated statistical model trained on the large MPDS dataset predicts physical properties from the only crystalline structure (POSCAR or CIF).

Cif Js Engines ⭐ 10

Browser plugin-free CIF visualization: comparison of the open-source engines

Pycrystal ⭐ 9

Utilities for ab initio modeling suite CRYSTAL, developed in Turin University

Cif Ontology ⭐ 8

Basic crystallography domain ontology based on EMMO and the CIF core dictionary.

Basic info and tutorials for the GUI of the Materials Platform for Data Science (MPDS)

Accelerated molecular crystal structure determination from powder diffraction data

Mpds Client ⭐ 6

MPDS API client library in Python

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