A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
D3 based interactive visualization library + tool to make render atoms and molecules learning chemical bonding in a fun way.
High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
Command Line Interactive Periodic Table of Elements in multiple languages
Molecular viewer [Work in progress]
Machine learning for molecular property prediction (Kaggle). Includes RDKit-powered visualization and analysis of molecular structures from SMILES.
Transferable Atom Equivalent Reconstruction (TAE-RECON) rapidly generates quantum-chemistry-derived molecular descriptors assembled from a pre-computed Transferable Atom Equivalent database of atomic electron-density fragments, skipping time-consuming ab initio calculations, without running a new quantum calculation for each molecule.
A community-driven platform where developers take on a 365-day coding challenge, promoting growth through daily contributions. Users can share projects, solutions, and resources in a collaborative environment.
Utilities for manipulation/translation of input/output formats of quantum-mechanics based electronic structure codes
Decoding atoms and molecules from trajectories.
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