I'm a computational physicist (PhD) building physics-aware machine-learning surrogates for atomistic simulation. I handle the whole loop: DFT data, model training, validation against physics and experiment, and deployment on multi-node GPUs.
🌐 anjali-shankar.github.io · 📄 CV (PDF)
Fine-tuning the MACE-MPA-0 atomistic foundation model for Mg-Ca metallic glasses (independent researcher, 2026 to present)
- 2,000-geometry DFT training set (Quantum ESPRESSO) across crystal, liquid, supercooled and glassy states, with an active-learning round targeting the model's errors
- LAMMPS + MACE (libtorch, Kokkos, CUDA) on multi-node A100 GPUs: 96% weak-scaling efficiency on 8 nodes, up to 3.3x throughput from memory tuning
- Zero-shot MACE reproduces the glass's Mg-to-Ca icosahedral-centre ratio (3.3, against 5.6 from experiment), where classical 2NN-MEAM gives 1.0
- Completion expected Nov 2026, with a public release of the fine-tuned MLIP and a journal paper to follow
- Co-Investigator on a PARAM Rudra (National Supercomputing Mission) A100 allocation
I also write and review scientific-coding and physics evaluation tasks for frontier AI labs (Turing, Aligned, Handshake AI).
- Six years of molecular dynamics and DFT on bulk metallic glasses (Mg₂Ca, Al₂Ca, Al₄Ca, Ca₆₁Al₃₉) and liquid W and Mo, from 300 K to 5800 K
- Transport (Green-Kubo, Stokes-Einstein breakdown), glass transition, elastic properties and structure (RDF, S(q), CNA)
- Python analysis pipelines: metallic-glass-md
- J. Phys.: Condens. Matter 37, 355401 (2025). Atomic mass transport in binary metallic glasses.
- J. Appl. Phys. 136, 035107 (2024), Featured Article. Mg-Ca/Al-Ca BMGs vs crystalline alloys for bone grafting.
- Physica Scripta 98, 115963 (2023). Mass transport and thermal properties of liquid tungsten.
All six papers on Google Scholar
Computational materials scientist and scientific ML roles in Bengaluru: biomedical, semiconductor, energy storage, structural alloys and R&D centres.
Find me: Website · LinkedIn · Google Scholar · anjalirameja1993@gmail.com