Research Focus
Graph neural network MLIPs for CVD/PVD thin-film growth, DFT and NEB simulations of growth pathways, ab initio molecular dynamics, and foundation MLIP workflows for molecular and materials properties.
Academic CV
Manas Sharma
Postdoctoral researcher in Chemical Engineering at the Indian Institute of Science, working on machine-learned interatomic potentials, density functional theory, molecular dynamics, and scientific software for materials design.
Profile
Research Summary
Current CV PDF dated May 3, 2026.
Software Focus
Scientific tools that connect method development with practical use: TURBOMOLE implementations, PyFock, MLIP Playground, CrysX tools, RIPER-Tools, Cube Suite, and web demos for computational chemistry.
Experience
Work Experience
Research appointments, software work, teaching support, and outreach platforms.
Postdoctoral Researcher, Indian Institute of Science
Developing GNN-based MLIPs for thin-film deposition and materials design; running DFT, NEB, AIMD, and MD simulations; building MLIP Playground; supporting teaching in reaction engineering and machine learning courses.
Scientific Employee, Friedrich Schiller University Jena
Implemented DFT-based embedding, wavefunction-theory coupling, and real-time TDDFT features in TURBOMOLE's RIPER module using Fortran and Python; supported physics teaching and computational labs.
Founder and Educator, Phys Whiz
Physics and computational science tutorials across YouTube and Instagram with more than 21k followers and millions of cumulative views.
Founder and Author, BragitOff.com
Science, programming, and computational chemistry blog with more than 30k monthly views and academic citations to technical posts.
Education
Academic Training
Physics education with specialization in nanoscience, electronic structure, and computational methods.
PhD Physics, Friedrich Schiller University Jena
Summa cum laude. Thesis: Density Functional Theory Based Embedding for Molecular and Periodic Systems.
MSc Physics, University of Delhi
Sri Venkateswara College. Specialized in nanoscience, ranked third in the program, and completed DFT-based research leading to publications.
BSc (Hons.) Physics, University of Delhi
Acharya Narendra Dev College. Ranked second with 87.08 percent and received the DC Arora scholarship.
Code development
Selected Software
Projects, codes and tools.
TURBOMOLE
DFT-based embedding, WFT coupling, and real-time TDDFT in RIPER.
PyFock
Pure-Python DFT code with molecular integrals and XC term implementations.
MLIP Studio
No-code web app for running and comparing 60+ universal MLIPs.
CrysX-NN
Neural network library with parallelization and GPU support.
CrysX 3D Viewer
Molecule and crystal viewer available for Android, Windows, Mac, and Linux.
CrysX AR
Android app for augmented-reality visualization of molecular and crystal structures.
CrysX Crystallographic Tools
Android crystallographic tools including XRD simulation and CIF utilities.
RIPER-Tools
Input generation for TURBOMOLE RIPER workflows from structural databases and files.
Cube Suite
Processing and manipulation of CUBE files from quantum chemistry programs.
CrysX Demo: DFT Embedding
Online demo of frozen-density and projection-based embedding.
CompChem File Converter
Chemical file format inter-conversion web app.
Basis Set Converter
Basis set conversion among common quantum chemistry formats.
The Math App
Android suite of mathematical tools for science and engineering students.
Microstructure Classifier
CrysX-NN demo trained to classify microstructures from images.
MNIST+ Digit Classifier
PyTorch CNN app for user-drawn digit classification.
Recognition
Awards and Honors
Selected awards, article recognitions, scholarships, and outreach milestones.
Best Oral Presentation, 2026
Awarded for a talk at the IISc Chemical Engineering Symposium 2026, IISc, India.
Top Viewed Article, 2025
The Advanced Optical Materials paper on high harmonic generation in molecular thin films was among the journal's most viewed articles published between January 1 and December 31, 2023.
Summa Cum Laude, 2024
Highest distinction for the PhD dissertation at Friedrich Schiller University Jena.
Travel and Accommodation Bursary, 2024
Awarded support to present research at the TURBOMOLE 2024 Conference at the University of Oxford, UK.
Science Communication
Phys Whiz reached more than 20k subscribers and 3.6M views through tutorials on computational materials science, physics, and scientific computing.
Travel Bursary, 2022
Awarded support to present a talk at the ETSF 2022 Conference.
Best Oral Presentation, 2021
Awarded for a talk at the E-MRS Fall 2021 Meeting.
Highly Downloaded Paper, 2019
The CrysX paper was among the top 10 percent of most downloaded Journal of Applied Crystallography papers published between January 2018 and December 2019.
Academic Scholarships
Received the DC Arora Scholarship as a meritorious B.Sc. Physics student, ranked second in the Physics department during B.Sc. Physics, and ranked third during M.Sc. Physics at the University of Delhi.
Talks and workshops
Conferences, Workshops, and Seminars
Conference presentations, posters, seminars, invited lectures, and workshops.
- Talk, IISc Chemical Engineering Symposium 2026, 24 Jan 2026. Best Oral Presentation Award.
- Talk, APS Global Physics Summit 2025, 18 Mar 2025.
- Talk, TURBOMOLE Users Meet Developers, 19 Sept 2024.
- Invited lecture and tutorials, Mastering DFT: A Hands-on Training Workshop, Janardan Singh Foundation, 27 Jul 2024.
- Poster, International Congress of Quantum Chemistry 2023, Bratislava, Slovakia, 25 Jun-01 Jul 2023.
- Talk, VISTA Seminars 2022, virtual, 30 Nov 2022.
- Poster, BIOVIA Conference 2022, virtual, 11-13 Oct 2022.
- Poster, ICQNN 2022 Conference, Jena, Germany, 05-09 Sep 2022.
- Poster, Psi-k 2022 Conference, EPFL, Lausanne, Switzerland, 22-25 Aug 2022.
- Talk, 25th ETSF Workshop on Electronic Excitations 2022, Leuven, Belgium, 13-17 Jun 2022.
- Talk, TURBOMOLE Developers Seminar Series 2021-2022, 21 Feb 2022.
- Talk, NOA Spring Meeting 2022, online, 21-23 Feb 2022.
- Talk, Computational Methods in Materials Science 2021, online, 24-25 Sep 2021.
- Poster, 57th Symposium on Theoretical Chemistry, online, 20-24 Sep 2021.
- Talk, E-MRS Fall 2021 Meeting, online, 20-23 Sep 2021. Best Oral Presentation Award.
- Talk, Materials and Molecular Modelling Hub++ Annual Conference 2021, online, 14-15 Sep 2021.
- Talk, DokDok Lite 2021, Jena, Germany, 01-03 Sep 2021.
- Poster, International Workshop on Recent Developments in Electronic Structure, online, 12-15 Jul 2021.
- Poster, eSSENCE-eMMC eMeeting MMMM 2021, online, 07-08 Jun 2021.
- Attended, International Workshop on Computer-Aided Materials Discovery, online, 27 May-24 Jun 2021.
- Presentation, NOA CRC 1375 Spring Meeting, online, 15-17 Feb 2021.
- Attended, Intel Software Development Tools for HPC, webinar, 11-20 Nov 2020.
- Attended, Intel Software Development Tools for Artificial Intelligence, webinar, 17 Nov 2020.
- Attended, NOA Fall PhD School, online, 26-28 Oct 2020.
- Poster and presentation, NOA Spring School and PI Workshop, Jena, Germany, 02-06 Mar 2020.
- Attended, NOA seminar by Dr. Heiko Appel, Jena, Germany, 21 Jan 2020.
- Attended, 24th ETSF Workshop on Electronic Excitations, Jena, Germany, 16-20 Sep 2019.
- Poster, ICABS 2019, Bhiwani, India, 07-09 Feb 2019.
- Poster, 6th ISIF 2017, New Delhi, India, 13 Dec 2017.
Skills
Technical Skills
Methods, programming languages, packages, visualization tools, and communication strengths.
Methods
DFTRT-TDDFTEmbeddingNEBAIMDMLIPs
Programming
PythonFortranC/C++C#JavaShell
Packages
TURBOMOLEVASPPySCFQuantum ESPRESSONWChemORCA
ML and Data
PyTorchTensorFlowCrysX-NNASEPandasStreamlit
Visualization
CrysX 3DVESTAVMDAvogadroPy3Dmol
Communication
TeachingDocumentationMentoringScience outreachEnglishHindi
Profiles
Links
Research, code, tutorials, and public writing.