Recent Changes in ECCP Web retrieved at 07:13 (GMT)

Molecule entity Example 1. (CML) Question: What data should be included as part of the molecule entity? For example, should the molecular name, charge and spin multiplicity...
Molecular orbital association Example 1. 3047.524880 457.369518 103.948685 29.210155 9.286663 3.163927 0.001835 0.014037 0.068843 0.232184 0.467941 0.362312 7....
Metadata and provenance In addition to representing quantum chemistry data, there is a requirement to be able to represent metadata. This would include data such as...
Matrix entity Example 1. (CML) 0.1710295 0.0000275 0.0358451 0.0029979 0.3303069 0.0915037 0.1705754 0.0000402 0.0358940 0....
Adoption of a markup language The first step in developing standards for computational chemistry data requires specification of the concepts that need to be considered...
Grid entity Example 1. (VTK) This example shows a HOMO and LUMO grid using the VTK XML format (not all the data is displayed). 9.22677458E 04 1.75676935E...
General data containers In some cases, it is a good idea to group concepts into classes and attempt to find a common representation for the class. For example, there...
Existing XML languages with relevance to quantum chemistry The domain of computational chemistry is fortunate in that XML representations already exist for a number...
A summary of the status of the eCCP1 project PhilipCouch 08 Nov 2004
Developing a Data Model for Computational Chemistry Outline of discussion topics On this page you will find a summary of the issues that have arisen so far in our...

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Topic revision: r1 - 16 Aug 2001 - PeterThoeny
 
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