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1. Gamma_distribution_aware_MDS-based_heuristic_algorithm Gamma_distribution_aware_MDS-based_heuristic_algorithm Public

   A Distribution Aware MDS-based Heuristic Algorithm for Large-Scale Data Dimensionality Reduction

   Jupyter Notebook 1 1

2. TMDs-Electronic-Structure-DFT TMDs-Electronic-Structure-DFT Public

   Systematic DFT study of electronic properties in Group-VI transition metal dichalcogenides (TMDs) using GPAW. Includes band structure calculations, density of states analysis, and orbital projectio…

   Python 1

3. SCC_Computations_in_Large_Graphs SCC_Computations_in_Large_Graphs Public

   Optimizing Kosaraju's Algorithm for Strongly Connected Components in Large Graphs Using Mypyc

   C

4. DeepDLT DeepDLT Public

   DeepDLT: Autoencoder analysis on DLIP data

   Python

5. CG_MD_of_Water_via_FM CG_MD_of_Water_via_FM Public

   A pipeline for coarse-graining (CG) molecular dynamics of homogeneous liquid water using the Force Matching (FM) method to reconstruct coarse-grained forces from fine-grained reference data.

   Python

6. CompMatSciII-GPAW-Treatise CompMatSciII-GPAW-Treatise Public

   Dedication to Computational Materials Science II using DFT with GPAW and ASE. From Kohn-Sham to band formation to electronic and phononic band formation, phase transitions, surface phenomena, and m…

   Python