For example bonds could be colored by bond strain or bond dipole strength. The atoms are normally colored according to atom type and the bonds simply echo this information.Ītoms and bonds coloring could be differentiated to carry additional information to be fused together An important tool is the computation of molecular surfacesīall-and-Stick is the most fundamental and common representation.Pure structural – various forms of ball-and-stick.Chemistry data representationsĪfter a brief discussion about why a chemist should be interested or not interested in 3D representations, the various images are grouped as:
COSY and NOESY spectra, two parameters energy landscapes. A less usual, but similar data type is volumetric vector data found, for example, in electronic currents or magnetic lines. Volumetric data Usually scalar variables like electron density, ELF, orbitals. The structures could be timeĭependent to show reactions or evolution of phenomena.
#Topaz simplify bump map plus#
atoms and bonds plus associated attributes like charge. The most important are: Structural information E.g. Thanks! Chemistry data typesĬhemistry visualization deals with a narrow range of data types. To make this page more useful to you, I need your inputs, ideas and pointers. I eagerly try to learn new things in thisįield, so mistakes and misunderstanding are only mine. Questions about their usefulness and their specific goals.Īt the end a list of missing things that could be added and aĬollection of new and unusual representations found here and there. Here you find a collection of images from various chemistry visualization tools together with open And, maybe, catalyze new ideas for the chemists I collaborate with. My hope is that this work could help me in creating and proposing new visualization tools and Representation in chemistry and the support or constrain provided by the So I collected this material as one of the inputs for a research underway about
Otherwise the risk is this: “A stagnant set of representations limits the way scientists think about their models and thereby limits potential insights”. I am convinced that more complex data types and unusual representations could help bring new insights in the chemistry research. In this page I will try to understand them.Ĭhemistry visualization uses a limited, traditional set of representations for those data. Representation examples Data representation in chemistryĬhemists usually deal with a narrow range of data types. Mario Valle Web > Chemistry visualization >