Sina Mostafanejad's Projects
Atomic graph models for molecules and crystals in Julia
Unified graph building and featurizing for Weave.jl, AtomicGraphNets.jl, and (maybe soon) more!
Lessons introducing the C++ programming language
Self-supervised neural nets to understand protein mutations
Repository for Git tutorial for MolSSI Software Fellows
JSON for Modern C++
Molecular Orbital PACkage
A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC.
Website for the Molecular Orbital PACkage (MOPAC)
An open-source library for reduced-density matrix-based analysis and computation
Introduction to Geospatial Concepts
Create new Julia packages, the easy way
A dft plugin to Psi4 for testing new methods and algorithms
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
Short lessons for data analysis using Python
Python Data and Scripting course for computational chemists
QCArchive website (production on Azure)
Building a transformer architecture from scratch
A variational 2-RDM-driven CASSCF plugin to Psi4