raihanm90 / Bravais-Lattice-Prediction-from-XRD

A project to identify Bravais crystal structures from the XRD patterns

Bravais Lattice Prediction from XRD pattern

A project to identify Bravais crystal structures from the XRD patterns.

Problem statement and Datasets

The project was completed as an assignment for the Nano281 course at UCSD. Datasets can be downloaded using Kaggle API (kaggle competitions download -c nano281fa2020).

Feature selection

sin^2(2theta) is related to h^2+k^2+l^2 of the crystal planes and is used as features. Also since sin(theta) contains the phase information, coefficients from Discrete Sine Transform (DST) was used as features too.

Used models and accuracy

Four classifier models (Naive Bayes, KNN, Random Forest Classfier and lightgbm (Gradient boost classifier)) were used to predict the lattice structure. The highest accuracy, ~60%, was obtained using the lighgbm classifier.