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October 23, 2012, at 11:46 AM by mvalle -
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  • Ing. Mario Valle - Swiss National Supercomputing Centre (CSCS) – Switzerland
  • Prof. Artem R. Oganov - Dept. of Geosciences and New York Center for Computational Science, State University of New York at Stony Brook.
to:
  • Ing. Mario Valle — Swiss National Supercomputing Centre (CSCS) — Switzerland
  • Prof. Artem R. Oganov — Dept. of Geosciences and New York Center for Computational Science, State University of New York at Stony Brook.
October 23, 2012, at 11:45 AM by mvalle -
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Last, but not least, CrystalFp inside STM4 has its own Getting started guide page.

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November 16, 2009, at 04:44 PM by mvalle -
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Last a page about the tools we are using to analyze the data with a particular emphasis on HPC methods to leverage CSCS computational resources and speedup the analysis work.

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On this wiki there are also pages about the tools we are using to analyze the data with a particular emphasis on HPC methods to leverage CSCS computational resources and speedup the analysis work.

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Contact us if you want more information on the project, want to collaborate or have new ideas.

  • Ing. Mario Valle - Swiss National Supercomputing Centre (CSCS) - Switzerland
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Contact us if you want more information on the project or want to collaborate with new ideas.

November 16, 2009, at 02:46 PM by mvalle -
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We adopted a visual design and validation method to develop a classifier library (CrystalFp) and an end-user application to select and validate method choices, to gain users' acceptance and to tap into their domain expertise.

to:

We adopted a visual design and validation method to develop a classifier library (CrystalFp) and an end-user application to select and validate method choices, to gain users' acceptance and to tap into their domain expertise.

November 16, 2009, at 02:41 PM by mvalle -
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CrystalFp started as a way to solve a problem with the USPEX crystal structure predictor. Every USPEX run produces hundreds or thousands of crystal structures, some of which may be identical. To ease the extraction of unique and potentially interesting structures a method to find and remove duplicated structures has to be found.

to:

CrystalFp started as a way to solve a problem with the USPEX crystal structure predictor. Every USPEX run produces hundreds or thousands of crystal structures, some of which may be identical. To ease the extraction of unique and potentially interesting structures a method to find and remove duplicated structures has to be found.

October 22, 2009, at 11:37 AM by mvalle -
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CrystalFp: the crystal fingerprinting project

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CrystalFp: the crystal fingerprinting project

October 22, 2009, at 11:34 AM by mvalle -
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September 23, 2009, at 05:55 PM by mvalle - Added tools
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Enjoy! (and be patient because the wiki is still under construction...)

to:

Last a page about the tools we are using to analyze the data with a particular emphasis on HPC methods to leverage CSCS computational resources and speedup the analysis work.

Enjoy! (and be patient if something is still missing...)

August 24, 2009, at 09:19 AM by mvalle -
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Here, the fingerprinting method? section collects general information about the project, its philosophy and related publications. The library contains the source code and API documentation of the CrystalFp library. And, finally, the current research section acts as a (restricted) repository of ideas, things to do and so on.

to:

Here, the fingerprinting method section collects general information about the project, its philosophy and related publications. The library contains the source code and API documentation of the CrystalFp library. And, finally, the current research section acts as a (restricted) repository of ideas, things to do and so on.

August 20, 2009, at 11:22 AM by mvalle -
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The fingerprinting method? section collects general information about the project, its philosophy and related publications.

The library contains the source code and API documentation of the CrystalFp library.

The current research section is a (restricted) repository of ideas, things to do and so on.

to:

Here, the fingerprinting method? section collects general information about the project, its philosophy and related publications. The library contains the source code and API documentation of the CrystalFp library. And, finally, the current research section acts as a (restricted) repository of ideas, things to do and so on.

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Contacts

Contact us if you want more information on the project, want to collaborate or have new ideas.

  • Ing. Mario Valle - Swiss National Supercomputing Centre (CSCS) - Switzerland
  • Prof. Artem R. Oganov - Dept. of Geosciences and New York Center for Computational Science, State University of New York at Stony Brook.
August 20, 2009, at 11:12 AM by mvalle -
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This wiki is intended to collect public data and results on this research, and to be a repository of the current ideas and research directions (this part is restricted to the project participant at the moment).

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This wiki is intended to collect public data and results of this research, and to be a repository of ideas and current research directions (this part is restricted to project participant at the moment).

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You can get an idea about the project in the documentation area or access the code in the library area.

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Enjoy! (and be patient if the wiki is still in building phase...

to:

Enjoy! (and be patient because the wiki is still under construction...)

August 20, 2009, at 10:28 AM by mvalle -
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The library? contains the source code and API documentation of the CrystalFp library.

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The library contains the source code and API documentation of the CrystalFp library.

August 19, 2009, at 12:19 PM by mvalle -
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The library contains the source code and API documentation of the CrystalFp library.

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The library? contains the source code and API documentation of the CrystalFp library.

August 19, 2009, at 10:24 AM by mvalle -
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The fingerprinting method? section collects general information about the project, its philosophy and related publications.

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The fingerprinting method? section collects general information about the project, its philosophy and related publications.

August 19, 2009, at 10:23 AM by mvalle -
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The use of the classifier has already accelerated the analysis of USPEX output by at least one order of magnitude, promoting some new crystallographic insight and discovery. Furthermore the visual display of key algorithm indicators has led to diverse, unexpected discoveries that will improve the USP

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The use of the classifier has already accelerated the analysis of USPEX output by at least one order of magnitude, promoting some new crystallographic insight and discovery. Furthermore the visual display of key algorithm indicators has led to diverse, unexpected discoveries that will improve the USPEX algorithms.

Unexpected discoveries

Looking at the data we found unexpected correlations and patterns that deserve further investigation. So the research continues.

This wiki is intended to collect public data and results on this research, and to be a repository of the current ideas and research directions (this part is restricted to the project participant at the moment).

Resources

The fingerprinting method? section collects general information about the project, its philosophy and related publications.

The library contains the source code and API documentation of the CrystalFp library.

The current research section is a (restricted) repository of ideas, things to do and so on.

Enjoy! (and be patient if the wiki is still in building phase...

August 19, 2009, at 10:09 AM by mvalle -
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Welcome to PmWiki!

A local copy of PmWiki's documentation has been installed along with the software, and is available via the documentation index.

To continue setting up PmWiki, see initial setup tasks.

The basic editing page describes how to create pages in PmWiki. You can practice editing in the wiki sandbox.

More information about PmWiki is available from http://www.pmwiki.org .

to:

CrystalFp: the crystal fingerprinting project

[CrystalFp end user application]

CrystalFp started as a way to solve a problem with the USPEX crystal structure predictor. Every USPEX run produces hundreds or thousands of crystal structures, some of which may be identical. To ease the extraction of unique and potentially interesting structures a method to find and remove duplicated structures has to be found.

The approach adopted was to apply usual high-dimensional classification concepts to the unusual field of crystallography.

We adopted a visual design and validation method to develop a classifier library (CrystalFp) and an end-user application to select and validate method choices, to gain users' acceptance and to tap into their domain expertise.

Using the end-user application with real datasets, we experimented with various crystal structure descriptors, distinct distance measures and tried different clustering methods to identify groups of similar structures. These methods are already applied in combinatorial chemistry to organic molecules for a different goal and in somewhat different forms, but are not widely used for crystal structures classification.

The use of the classifier has already accelerated the analysis of USPEX output by at least one order of magnitude, promoting some new crystallographic insight and discovery. Furthermore the visual display of key algorithm indicators has led to diverse, unexpected discoveries that will improve the USP