sparks-baird/xtal2png
Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.
This tool helps materials scientists and researchers quickly apply advanced image-based machine learning models to crystal structure data. It converts crystal structure files (like from PyMatGen) into grayscale PNG images, acting like a QR code for your structures. These images can then be fed into state-of-the-art image AI models, and the tool can convert the images back into crystal structures, allowing you to leverage powerful AI for materials discovery or analysis.
No commits in the last 6 months. Available on PyPI.
Use this if you want to apply cutting-edge image-based machine learning models to your crystal structure data without extensive code modification.
Not ideal if you require perfect preservation of numerical precision, as there is a small round-off error when encoding data into PNG images.
Stars
39
Forks
3
Language
Python
License
MIT
Category
Last pushed
Oct 04, 2023
Commits (30d)
0
Dependencies
8
Get this data via API
curl "https://pt-edge.onrender.com/api/v1/quality/ml-frameworks/sparks-baird/xtal2png"
Open to everyone — 100 requests/day, no key needed. Get a free key for 1,000/day.
Higher-rated alternatives
deepmodeling/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
chemprop/chemprop
Message Passing Neural Networks for Molecule Property Prediction
Acellera/moleculekit
MoleculeKit: Your favorite molecule manipulation kit
mir-group/nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
CederGroupHub/chgnet
Pretrained universal neural network potential for charge-informed atomistic modeling...