wd15 / jarvis-tools-notebooks

A Google-Colab Notebook Collection for Materials Design

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JARVIS-Tools Notebooks: Collection of Jupyter/ Google-Colab notebooks

To start a Colab notebook, click on the colab image on top of them

JARVIS Homepage: https://jarvis.nist.gov/

AIMS 2022 Workshop Notebooks:

1. Beginner_ML_in_Python
2. ALIGNN_Training_Example
3. ML_Chem_Formula_Descriptors
4. AtomVision_Example

General notebooks:

1. Python_beginners_notebook
2. Simple_Silicon_atomic_structure_and_analysis_example
3. Simple_Machine_learning_training_example_with_CFID_descriptors
4. Si_bandstructure&densityof_states
5. JARVIS_Wannier90Example
6. Analyzing_data_in_the_JARVIS_DFT_dataset
7. JARVIS_DFT_FormationEnergiesAccuracyCheck
8. BoltztrapExample
9. JARVIS_ML_LightGBM_GPUvsCPU
10. JARVIS_ML_TensorFlowExample
11. JARVIS_ML_TrainingGPU
12. Making 2D heterostructures
13. Downloading raw analysis data and input/output files
14. Make JARVIS STM images for 2D materials
15. JARVIS-ML for chemical formula only datasets
16. Get JARVIS-DFT final structures in ASE or Pymatgen format
17. Quantum computation and Qiskit based electronic bandstructure
18. Analyzing_MOF_datasets
19. JARVIS_DFT_2D_High_throughput_Identification_and_Characterization_of_Two_dimensional_Materials_using_Density_functional_theory
20. JARVIS_CONVERG_Convergence_and_machine_learning_predictions_of_Monkhorst_Pack_k_points_and_plane_wave_cut_off_in_high_throughput_DFT_calculations
21. JARVIS_DFPT_High_throughput_Density_Functional_Perturbation_Theory_and_Machine_Learning_Predictions_of_Infrared,_Piezoelectric_and_Dielectric_Responses
22. JARVIS_ML_TrainingGPU
23. ALIGNN-GetTotalEnergy
24. JARVIS_ELAST_Elastic_properties_of_bulk_and_low_dimensional_materials_using_van_der_Waals_density_functional
25. JARVIS_LAMMPS
26. JARVIS_Optoelectronics_Computational_screening_of_high_performance_optoelectronic_materials_using_OptB88vdW_and_TB_mBJ_formalisms
27. JARVIS_QuantumEspressoColab_Designing_High_Tc_Superconductors_with_BCS_inspired_Screening,_Density_Functional_Theory_and_Deep_learning
28. JARVIS_Solar_Accelerated_Discovery_of_Efficient_Solar_Cell_Materials_Using_Quantum_and_Machine_Learning_Methods
29. JARVIS_TE_Data_driven_discovery_of_3D_and_2D_thermoelectric_materials
30. JARVIS_TopologicalSpillage_High_throughput_Discovery_of_Topologically_Non_trivial_Materials_using_Spin_orbit_Spillage
31. JARVIS_WTBH_Database_of_Wannier_tight_binding_Hamiltonians_using_high_throughput_density_functional_theory
32. JARVIS_ALIGNN_Training_example
33. AtomVisionExample
34. Comapre_MP_JV
35. ConvexHull
36. DimensionalityAndExfoliationEnergy
37. JARVIS_STEM_2D
38. ParsingWebpages(JARVIS_DFT)
39. Element_filter_for_JARVIS_DFT_dataset
40. Run GPAW on Google-colab and calculate interface energy with jarvis-tools

For more details, checkout : 1) The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design , 2) other publications