Evolution
of MolWorks
Since MolWorks is made of the combination of a module group, it can add
a new function easily. Then, let's introduce about some among the new
functions
planned to future.
Neural Network & Genetic Algorithm
The property estiamtion of molecule may be effective way for predicting
macroscopic character of materials. However, the existing formulas for
estimation
were based on complicated fomulas, and the accuracy of the prediction
is
not enough. Since the neural network method and genetic algorithm will
be
incorporated into MolWorks, it will be enabled to estimate properties
of
wide-range materials with very high accuracy.
Molecular Mining
Within MolWorks, BSI will provide the capability of "Molecular Mining"
to
show the structures of the molecules, which have a target properties.
Furthermore,
BSI will incorporate the functionality to estimate reaction pathway for
the
estimated structure.
Database System
BSI will provide the interface with the existing datebase and original
database
in MolWorks. When investigateing acquired information already exists on
a
database, it is not necessary to start up another program. Moreover,
the
results of quantum chemistry calculation and property estimation will
be
added to database automatically. You can build up your original
database
and formulas for property estimation with neural network.
Polymer Builder
Various polymers can be created by selecting a monomer unit from menu.
Especially,
in the case of building copolymer, it can be created in consideration
of
the reactivity of each monomer unit. Furthermore, the properties of a
polymer
are predicted on the basis of the structure created or read.
Crystal Builder
By specifying a lattice constant and a space group, a crystal structure
can be created in consideration of symmetry. Moreover, the surface and
the
interface can also be created using arbitrary sections of crystal.
Evolution of MolWorks
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