Code development

Code and Tools

A gallery-style overview of research software, quantum chemistry utilities, ML demos, Android apps, and visualization tools.

GitHub

Research software

Libraries, Packages, and MLIP Workflows

Core scientific code and package-level contributions used for quantum chemistry, DFT, and atomistic simulations.

DFT in TURBOMOLE table-of-contents graphic

DFT-Based Embedding, LR/RT-TDDFT, GW for periodic systems

TURBOMOLE

Lead developer of TURBOMOLE electronic structure program. Implemented embedding methods coupled with wavefunction theory and real-time TDDFT in the RIPER module. Also work on implementing methods to study spectroscopic properties of materials and complex systems.

FortranDFTRIPER
TURBOMOLE
PyFock features and capabilities overview

Python DFT code with GPU acceleration

PyFock

Pure-Python DFT code with highly efficient and GPU accelerated molecular integrals and exchange-correlation term implementations, designed for easy installation and transparent workflows.

PythonMITDFT
Project site
MLIP Studio workflow and predictions overview

Web app

MLIP Studio

No-code platform to run, test, and compare more than 60 machine-learned interatomic potentials for molecules and materials.

MLIPASEAtomistic simulation
Launch app
Microstructure classifier web app screenshot

Neural network library

CrysX-NN

Efficient neural network library written from scratch with support for parallelization and GPU workflows.

PythonGPUML
GitHub

Quantum chemistry utilities

Web Tools for Computation and File Workflows

Small tools built to reduce friction in common computational chemistry and materials simulation tasks.

RIPER-Tools web app overview

Web app

RIPER-Tools

Create RIPER input files for TURBOMOLE from CIF, XYZ, POSCAR, Materials Project, and PubChem sources.

Open App
Cube Suite electron-density visualization

Web app

Cube Suite

Process and manipulate CUBE files generated by quantum chemistry programs.

Open App
CrysX DFT embedding demo thumbnail

Interactive demo

CrysX Demo: DFT Embedding

Online demonstration of frozen-density embedding and projection-based embedding ideas.

Open App
CrysX CompChem file converter screenshot

Web app

CrysX CompChem File Converter

Inter-convert common chemical file formats including CIF, XYZ, POSCAR, mol, and mol2.

Open App
Basis set converter web app screenshot

Web app

Basis Set Converter

Convert basis sets among Gaussian, TURBOMOLE, NWChem, and related formats with Basis Set Exchange data.

Open App
VASP workflow visual

Web app

VASP-GUI

Online GUI for VASP input preparation and parsing or visualizing VASP output files.

Open App

Visualization and Android

CrysX and Mobile Applications

Molecule, crystal, crystallography, augmented reality, and education-focused tools.

CrysX 3D Viewer screenshot

Desktop and Android

CrysX 3D Viewer

High-quality molecule and crystal viewer using complex Unity shaders, available across major platforms.

Project page
CrysX crystallographic tools XRD simulation overview

Android

CrysX Crystallographic Tools

XRD simulation, CIF parsing and creation, equation-of-state fitting, and related crystallographic utilities.

Google Play
CrysX augmented-reality crystal visualization

Android AR

CrysX AR

Augmented-reality visualization of molecules and crystals through the device camera.

Google Play
The Math App matrix determinant calculator

Android

The Math App

Mathematical tools for science and engineering students, designed as a mobile substitute for desktop math software.

Google Play

Technical stack

Skills Represented in the Code

Scientific programming, web development, package workflows, and visualization tools from the CV and PDF.

Languages

PythonFortranCC++C#JavaShell

Simulation Packages

TURBOMOLEVASPPySCFQuantum ESPRESSOORCANWChem

ML and Visualization

PyTorchTensorFlowCrysX-NNASEUnityVESTAVMD