Notebooks

Quick start using GoogleColab notebook examples

General

Analyzing_data_in_the_JARVIS_Leaderboard.ipynb

Upload_benchmark_to_jarvis_leaderboard.ipynb

Elecronic structure

GPAW colab.ipynb

Quantum Espresso colab.ipynb

Machine-learning regression model for atomistic properties

alignn_jarvis_leaderboard.ipynb

kgcnn_jarvis_leaderboard.ipynb

MatMiner_on_JARVIS_DFT.ipynb

Machine learning force-field

Train ALIGNN-FF.ipynb

Train ALLEGRO-FF.ipynb

Train NEQUIP-FF.ipynb

Train CHGNet-FF.ipynb

MatGL-FF_Mlearn.ipynb

SNAP-FF_Mlearn.ipynb

Pretrained CHGNet Prediction.ipynb

Pretrained OpenCatalystProject Model.ipynb

ocp20_load_pretrained_models.ipynb

Image analytics

AtomVision_Image_Classification.ipynb

Text generation

Text-generation ChemNLP/HuggingFace.ipynb

Inverse design of atomic structures

Inverse design of superconductors.ipynb

Quantu computation

QuantumComputation for FCC Aluminum.ipynb

For additional notebooks, visit JARVIS-Tools-Notebooks collections with more than 100 colab notebooks.