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11 search results found

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

Shainet ⭐ 165

SHAInet - a pure Crystal machine learning library

Scientific computing in pure Crystal

Crystal Fann ⭐ 77

FANN (Fast Artifical Neural Network) binding in Crystal

🎲 🔮 Comprehensive Cross-Validation Engine

SLICES: An Invertible, Invariant, and String-based Crystal Representation (Text2Crystal)

Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python

Mxnet.cr ⭐ 15

MXNet (AI/ML) bindings for the Crystal language.

Heart Disease ⭐ 10

Predicting Heart Disease using SHAInet

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).

Soprano - a Python library to crack crystals!

Library and utilities for training volume estimation models with PyMoVE.

Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures

Crystal SHAINet example using Pima Indians dataset for Diabetes

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