Automatic generation of crystal structure descriptions.
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Jul 21, 2025 - Python
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crystal-structure
Here are 23 public repositories matching this topic...
Data structures, algorithms, and parsing for crystallography
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Jan 16, 2025 - Python
State-of-the-art generative model for crystal structure prediction and de novo generation of inorganic crystals.
machine-learning material-design crystal-structure flow-model de-novo-design generative-ai stochastic-interpolant
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Aug 7, 2025 - Python
PyQt based GUI tool which allows to visualize, design and export the lattice graph models.
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May 15, 2017 - Python
Materials informatics framework for ab initio data repositories
materials vasp crystallography crystal-structure materials-science ab-initio materials-informatics quantum-espresso
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Aug 16, 2022 - Python
Accelerated molecular crystal structure determination from powder diffraction data
python crystal gpu pytorch crystallography crystal-structure powder-diffraction xrd diffraction structure-determination sdpd structure-solution pxrd
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Jun 20, 2025 - Python
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
crystal first-principles crystallography gaussian computational-chemistry crystal-structure materials-science atomistic-simulations abinitio-simulations abinitio computational-materials crystal-ab-initio gaussian-lcao emsl
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Jan 11, 2025 - Python
Basic crystallography domain ontology based on EMMO and the CIF core dictionary.
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Sep 25, 2024 - Python
An interactive Python script that computes the minimum atomic bonding distances from sites, generating histograms and pair counts.
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Jun 24, 2025 - Python
MPDS API client library in Python
python crystallography crystal-structure materials-science materials-informatics materials-platform phase-diagram mpds-api mpds-platform
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Mar 2, 2023 - Python
POSCAR3D is a 3D visualization tool for POSCAR files, offering realistic atom rendering based on van der Waals radii. Developed for researchers and students, it provides an interactive way to explore molecular structures with ease.
python chemistry physics molecular-structures gui-application vasp computational-chemistry scientific-computing research-tool crystal-structure poscar 3d material-science 3d-visualization molecular-structure interactive-tools
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May 9, 2025 - Python
Identify zone axis from a high res TEM image
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Mar 20, 2020 - Python
An implementation of a genetic algorithm in Python for predicting equilibrium crystal structures for a given potential. The potential implemented here is the Daoud-Cotton model, but this can be easily changed.
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Dec 2, 2020 - Python
A simulation of crystal growth by voronoi diagrams with polygonal growing seeds
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Dec 6, 2022 - Python
DeepCrysTet: A Deep Learning Approach Using Tetrahedral Mesh for Predicting Properties of Crystalline Materials
deep-learning neural-network crystal-structure materials-science materials-informatics tetrahedral-mesh
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Mar 30, 2024 - Python
Crystal Repository: Extract detailed information from CIF files effortlessly with these Python scripts. Leveraging pymatgen and ASE libraries etc., these scripts provides crystal structure info, atomic data extraction, and versatility for seamless integration into various computational physics workflows.
computational-chemistry molecular-simulation crystal-structure predictive-modeling density-functional-theory-exercises
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Nov 3, 2024 - Python
Online calculator of partial radial distribution function (PRDF), global RDF, and XRD/ND patterns for crystal structures.
rdf crystal-structure diffraction-pattern powder-diffraction x-ray-diffraction xrd prdf nd radial-distribution-function web-based-application neutron-diffraction
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Aug 8, 2025 - Python
XRDlicious Subtool: Match Experimental XRD Patterns with Structures from the Materials Project, COD, and AFLOW Databases
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Aug 3, 2025 - Python
Online application for creating supercells and random point defects in crystal structures
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Aug 7, 2025 - Python
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