TWS is a web-based-interface to perform real-time quantum chemistry calculations in a intuitive and engaging way, combining cutting-edge technologies in GPU-accelerated quantum chemistry, machine learning, and augmeted reality.

Features

Intuitive input methods

Molecules can be input in several ways:

  • tying common/IUPAC name or SMILES string

  • taking a picture of the hand-drawn chemical structure

  • drawing a structure in the JSME editor

  • selecting a molecule from the dedicated menu

  • uploading a xyz file

You can modify your structure using the JSME editor or JSmol modelkit.


Molecular visualization

Molecules can be visualized via:

  • JSmol molecular viewer

  • Augmented reality on iOS mobile device (e.g., iPhone or iPad)
Molecular visualization

Real time calculations

GPU-accelerated electronic structure calculations are provided by TeraChem Cloud

  • TWS can perform single point energy calculation, geometry optimization and compute the absorption spectrum of molecules in isolation or solvent phase.

  • Calculations can be performed at PBE0, wb97x, and HF level of theory using 3-21G and 6-31G basis set. GFN2-xTB is also available.

  • Dipole moment and molecular orbitals can be visualized.

  • Job Time Limit: jobs are limited to 90 sec of GPU time.