Sibasankar Panigrahy

Software & tools

Open, validated tools for molecular simulation and materials science. Each runs in the browser and installs with pip.

Statistical mechanics for simulation

Free energies, solvation thermodynamics and the statistics of simulation data, each checked against an exactly known answer.

WindowWise

Plan umbrella-sampling windows, reconstruct the free-energy profile with WHAM, and get the exact windows to add, with Gaussian-process active learning.

Open Code

KBkit

Kirkwood–Buff integrals with finite-size corrections, turned into preferential binding, activity derivatives and partial molar volumes.

Open Code

Converge

Find where equilibration ends, measure autocorrelation and report error bars that hold up, for any simulation time series.

Open Code

Materials science

Structure, diffraction and system setup for nanoparticles and solutions.

FacetLab

Build FCC metal nanoparticles atom by atom, classify facets, edges and vertices by generalized coordination, and estimate ligand coverage.

Open Code

Bragg

Powder X-ray diffraction of cubic crystals, with crystallite-size and strain broadening and a live Williamson–Hall analysis.

Open Code

BoxMaker

Molecule and ion counts for a simulation box at any concentration unit, with the rounding error and GROMACS and Packmol commands.

Open Code

Polygraft

Coarse-grained polymer chains and polymer-grafted nanoparticles with uniform, patchy or Janus grafting, written for LAMMPS and GROMACS.

View code

Machine learning and research workflow

Models and utilities from my research.

ML_surfacepoly

Hybrid CNN–GRU–attention networks that predict polymer–surface free-energy profiles from sequence and surface pattern.

View code

The web tools run in your browser with nothing to install and nothing uploaded. All code is open source on GitHub and installs with pip.