Sina Mostafanejad's repositories
AtomicGraphNets.jl
Atomic graph models for molecules and crystals in Julia
ChemistryFeaturization.jl
Unified graph building and featurizing for Weave.jl, AtomicGraphNets.jl, and (maybe soon) more!
MDI_Library
A library that enables code interoperability via the MolSSI Driver Interface.
molssi-seamm.github.io
Web pages for SEAMM
molssi_doc_theme
https://molssi.github.io/molssi_doc_theme/index.html
molsystem
Molsystem provides a general class for handling molecular and periodic systems
mopac
Molecular Orbital PACkage
mopac_step
A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC.
openmopac.github.io
Website for the Molecular Orbital PACkage (MOPAC)
psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
pymatgen
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.
q-pratz-chem.github.io
My personal website using Chirpy Jekyll Theme.
QCArchiveWebapps
QCArchive website (production on Azure)
QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.
QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
QCFractal
A distributed compute and database platform for quantum chemistry.
QCPortal
A client interface to the QCArchive Project (read-only image of QCFractal)
seamm_widgets
Custom widgets to support the MolSSI Framework