Molecules vs WebMO Molecule Editor

Molecules is an application for viewing three-dimensional renderings of molecules and manipulating them using your fingers. You can rotate the molecules by moving your finger across the display, zoom in or out by using two-finger pinch gestures, or pan the molecule by moving two fingers across the screen at once. These structures can be viewed in both ball-and-stick and spacefilling visualization modes. Molecules can be stored on your handheld device for later viewing and are loaded via a standard document-based file browser. Custom molecular structures can be downloaded to the application via file sharing or iCloud, and obtained via sources like the RCSB Protein Data Bank (http://www.rcsb.org/pdb), an international repository of biological molecules and their 3-D structures, or NCBI's PubChem (http://pubchem.ncbi.nlm.nih.gov), a public database of compounds. For more details, please visit our website. Molecules is a BSD-licensed open source project.

WebMO allows users to build and view molecules in 3-D, visualize orbitals and symmetry elements, lookup chemical information and properties from external databases, and access state-of-the-art computational chemistry programs. WebMO is recommended for students and faculty in high school, college, and graduate school who desire mobile access to molecular structures, information, and calculations. WebMO capabilities include: - Build molecules by drawing atoms and bonds in a 3-D molecular editor, or by speaking the name (e.g., “aspirin”) - Optimize structures using VSEPR theory or molecular mechanics - View Huckel molecular orbitals, electron density, and electrostatic potential - View molecular vibrations - View point group and symmetry elements of molecules - Lookup basic molecular information, including IUPAC and common names, stoichiometry, molar mass - Lookup chemical data from PubChem and ChemSpider - Lookup experimental and predicted molecular properties from external databases (NIST, Sigma-Aldrich) - Lookup IR, UV-VIS, NMR, and mass spectra from external databases (NIST, SDBS) - Capture high-resolution molecular images - Save and recall molecular structures locally - Export and import structures via email WebMO is also a front-end to WebMO servers (version 14 and higher): - Supports Gaussian, GAMESS, Molpro, MOPAC, NWChem, ORCA, PQS, PSI, Quantum Espresso, VASP, Q-Chem, and Tinker computational chemistry programs - Submit, monitor, and view calculations - View formatted tabular data extracted from output files, as well as raw output - Visualize geometry, partial charges, dipole moment, normal vibrational modes, molecular orbitals, and NMR/IR/UV-VIS spectra