software
A comprehensive list of classical and quantum software tools I actively use for simulation, modeling, and development — spanning DFT, FEA, photonics, quantum circuits, and fluid dynamics.
🧠 Quantum Software & Simulators
| Software | Version | Description |
|---|---|---|
| Qiskit | - | Superconducting quantum circuits; includes Qiskit Metal and Aer simulators. |
| PennyLane | - | Hybrid quantum-classical machine learning framework. |
| Strawberry Fields | - | Photonic quantum computing platform by Xanadu. |
| TensorFlow Quantum | - | Quantum-enhanced ML models. |
| Classiq | - | Quantum circuit synthesis and abstraction. |
| Cirq | - | NISQ device modeling by Google. |
| QuTiP | - | Open quantum systems simulation. |
| Zapata Orquestra | - | Enterprise-grade orchestration for quantum workflows. |
| SchroSIM | dev | Custom simulator for photonic quantum circuits (Gaussian + Fock modes). |
🧪 Computational Physics & Chemistry
| Software | Version | Description |
|---|---|---|
| Quantum ESPRESSO | - | DFT and NEB calculations. |
| GPAW | - | TDDFT and real-space grid-based DFT. |
| Py4Vasp | - | Parser and analyzer for VASP outputs. |
| ASE | - | Python interface to DFT codes and structure manipulation. |
| DeePMD-kit | - | Deep learning force fields for MD. |
| VESTA | - | 3D visualization of structural and volumetric data. |
| Critic2 / Bader | - | Charge density and bonding analysis. |
⚙️ FEA, CFD & Reservoir Simulation
| Software | Version | Description |
|---|---|---|
| COMSOL | - | Multiphysics finite element modeling. |
| ANSYS | - | CFD, structural, and multiphysics simulations. |
| OpenFOAM | - | CFD and FSI modeling using open-source solvers. |
| CMG | - | Reservoir simulation (IMEX/GEM). |
| KAPPA | - | Well performance and PTA analysis. |
| PIPESIM | - | Flow assurance and production system modeling. |
| LIGGGHTS / YADE | - | DEM for particle dynamics (proppants). |
🤖 ML, GNNs & Explainability
| Software | Version | Description |
|---|---|---|
| TensorFlow / Keras | - | General-purpose deep learning. |
| PyTorch | - | Deep learning and GNN modeling. |
| PyTorch Geometric | - | Graph neural networks for molecules. |
| Spektral | 1.3.1 | Graph learning on molecules (ChiNN, PiHOG). |
| CatBoost / XGBoost | - | Ensemble learning for tabular prediction. |
| SymPy / SciPy | - | Symbolic math and scientific computing. |
| SHAP / Grad-CAM | - | Explainable AI for model interpretation. |
🖥 GUI & Visualization Tools
| Software | Version | Description |
|---|---|---|
| Streamlit | - | GUI for ML/quantum app deployment (e.g., SchroSIM). |
| Dash / Plotly | - | Python dashboards for ML results. |
| Swift / SwiftUI | - | Native GUI for photonic simulation tools. |
| Jupyter / Colab | - | Interactive notebooks and cloud computation. |
| MATLAB / Simulink | - | Numerical modeling and control systems. |
| nglview / PyMOL / GaussView | - | Visualization of molecular structures and dynamics. |