Curated list of known efforts in materials informatics = modern materials science
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Updated
May 29, 2024
Curated list of known efforts in materials informatics = modern materials science
Official public repository for the XtalOpt crystallographic multi-objective evolutionary algorithm
An interactive Python script that computes the minimum atomic bonding distances from sites, generating histograms and pair counts.
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.
An interactive Python script that formats .cif files and sorts them based on tags, supercell size, and minimum distance
Symmetry crystal combinatorial optimization program for crystal prediction.
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).
Automatic generation of crystal structure descriptions.
CMSO - Computational Material Sample Ontology
A Julia wrapper for the spglib C-API
Data structures, algorithms, and parsing for crystallography
Basic crystallography domain ontology based on EMMO and the CIF core dictionary.
Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Science
Basic info and tutorials for the GUI of the Materials Platform for Data Science (MPDS)
Crystallographic files of common materials, elements, oxides, for visualization in Avogadro
Refinement and analysis of structures against single crystal diffraction data
Accelerated molecular crystal structure determination from powder diffraction data
This package contains some basic functionalities of Crystallography.jl
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
DeepCrysTet: A Deep Learning Approach Using Tetrahedral Mesh for Predicting Properties of Crystalline Materials
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