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submerged-in-matrix/README.md

Hi ...Let`s Connect -- Collaborate -- Research!

Expertise in predictive modeling of dynamic systems, first principle DFT study and MD Simulations/FEM Simulations, materials-data infrastructures >> unlocking P-S-P linkages in materials system and hence, accelerate materials discovery. Some favourite materials-systems: Functional materials, Quantum materials, Magnetic materials, Super alloys & High Entropy alloys. I find myself enthusiastic on Quantum mechanics -- our best chance to understand the universe.
Outside the Lab :::: creative problem-solving and collaborative teamwork through regular engagement in guitar practice and team sports (Football, Badminton).

🧰 Core Stack — Materials Informatics

DFT & Simulation (Atomistic & Continuum )

Quantum ESPRESSO LAMMPS CalculiX COMSOL ParaView

Machine Learning for Materials

PyTorch TensorFlow scikit-learn PINN DNN GNNs Active Learning MLIP

Materials Informatics & Data

Matminer Pymatgen RDKit Semantic Web

Programming & Analysis

Python SQL Bash

High-Throughput Workflows

Docker Flask

Top Langs

Pinned Loading

  1. fe-cr_cu-ni_DFT fe-cr_cu-ni_DFT Public

    DFT → ML surrogate → FEM nanoindentation pipeline for studying Elastic constants of Binary Alloys (Fe-Cr). This pipeline also analyses the system thermodynamically with pycalphad. Current extensio…

    Python 1 1

  2. ema-gnn ema-gnn Public

    Uses GNN for MP curated formation energy & structure datas and predict stabiity of new crystals

    Jupyter Notebook

  3. PINN_2D_Elasticity PINN_2D_Elasticity Public

    Prediction study of linear-eleasticity (2-D) in Steel thorough physics informed neural network.

    Python

  4. Oxidation_State_MOF Oxidation_State_MOF Public

    A reproduced & extended soft voting multiclass , multilevel custom-tuned ensemble to assign oxidation states in MOF.

    Python

  5. KG_BG_Semiconductors KG_BG_Semiconductors Public

    A Neuro-symbolic pipeline (LLM +Knowledge graph (KG) integration) for Bandgap of Semiconductor materials

    Python

  6. Masterarbeit Masterarbeit Public

    Mathematical modeling of source-nonlinearity in Electro-Magnetic Sensors.

    Python 2