Harshit Kumar Singh

Associate Consultant

Roorkee, Uttarakhand, India2 yrs 3 mos experience

Most Likely To Switch

Key Highlights

Expert in Monte Carlo simulations and mathematical modeling.
Strong background in molecular dynamics and computational research.
Proficient in deep learning and computer vision applications.

Stackforce AI infers this person is a skilled researcher in materials science and energy sectors, specializing in computational modeling and simulations.

Contact

Skills

Core Skills

Monte Carlo SimulationMathematical ModelingLithium-ion BatteriesComputer SimulationsLammpsPython (programming Language)Molecular DynamicsGromacsComputer VisionDeep Learning

Other Skills

COMSOLMachine LearningOpenCVProduct DesignResearch SkillsTeamworkUser Experience (UX)VASP

Experience

Indian institute of science (iisc)

Summer Research Internship

May 2025 – Aug 2025 · 3 mos · Bengaluru, Karnataka, India · On-site

Contributed to an ongoing project on computationally investigating the CVD mechanism for Mo thin-film growth.
Performed ab-initio molecular dynamics (AIMD) simulations for 1 ps at 1000 K and 2000 K to generate data for training machine learning interatomic potentials (MLIPs).
Trained MACE-MLIP on the AIMD data to achieve literature recommended performance of RMSE E < 1 meV/atom and RMSE F < 40 meV/atom/˚A for MLIPs.
Conducted longer MD simulation using the trained MACE models for 1ns at 1000K in LAMMPS.
Applied active learning to expand the training dataset and further improve model performance.
Explored the use of pre-trained foundation model such as the (UMA-OMOL by Meta) for our problem.
Lab name: Enhanced Computational Research in Phase Transitions

LAMMPSVASPPython (Programming Language)

Indian institute of technology, bombay

Research Internship

Dec 2024 – Jan 2025 · 1 mo · Mumbai, Maharashtra, India · On-site

The project aims to computationally study the interaction of various light oil mixtures on rock surface using molecular dynamic (MD) simulations.
Developed a strong conceptual understanding of molecular simulations by reviewing relevant literature.
Learned to perform molecular dynamic (MD) simulation in GROMACS software and utilize high-performance computing (HPC) cluster.
Lab name: Materials Modeling and Simulation Laboratory

Molecular DynamicsGROMACSResearch Skills

Indian institute of technology, roorkee

3 roles

Undergraduate Research Assistant

Aug 2024 – Present · 1 yr 7 mos · Roorkee, Uttarakhand, India · On-site

Project aims to study diffusion-controlled drug release from multilayer polymer matrix using a lattice-based model.
Extended the published work Ant Wall model paper by Prof. Jha to capture more complex phenomena of drug release from bi-layer matrices involving a hydrophobic and a hydrophilic layer.
Developed the C++ code for performing Monte Carlo simulations in the new lattice based model. Utilized Python for data analysis and visualization.
Investigated drug release profile, drug crystal size distribution and computed diffusion coefficients for the two layers.
Results are being compiled into a manuscript for submission.
Lab name: Molecular Simulations and Drug Delivery Research Group

Monte Carlo SimulationMathematical Modeling

Research Project

Promoted

May 2024 – Jul 2024 · 2 mos · Roorkee, Uttarakhand, India · On-site

The objective of the project was to reduce the computational cost of simulating spirally wound Lithium-ion cells by coupling it with an equivalent flattened, unrolled cell domain using coordinate mapping based methods.
Conducted an extensive Literature review of existing work on MultiScale-MultiDomain (MSMD) and Multi-Dimensional Modelling (MuDiMod) framework which aligned with our research objective.
Established a strong understanding of the physics based modelling of Lithium ion cell.
Created models on COMSOL Multiphysics software to validate our findings
Lab name: Energy devices and Multiphysics Lab

Lithium-ion BatteriesComputer SimulationsCOMSOL

Undergraduate Teaching Assistant

Sep 2023 – Nov 2023 · 2 mos

Assisted first-year students in their course on Quantum Mechanics and Electromagnetic Waves

Divyadrishti lab, iit roorkee

Summer Research Internship

May 2024 – Jul 2024 · 2 mos

Worked on identification and quantification of voids which was found in our material of interest. The given dataset consisted of high resolution Computed Tomography (CT) scan images of the equipment.
Applied the U-net architecture for segmenting out the voids from the rest of the background. The model was trained using DICE loss as the loss function. Achieved a Dice coefficient of 0.96.
Curated a data pipeline for preprocessing data and generating insights using the trained model to analyze the samples.
Created a tool for hand annotation and ground truth mask generation of voids required for training the model.
Github Link - https://github.com/HarshitBuilds/Research-Internship-in-Computer-Vision.git

Computer VisionTeamworkDeep LearningOpenCV