ccpnc.ac.uk
CCP NC CCPNC/Ab-initio Nuclear Magnetic Resonance File Format
http://www.ccpnc.ac.uk/pmwiki.php/CCPNC/Fileformat
Collaborative Computational Project for NMR Crystallography. Ab-initio Nuclear Magnetic Resonance File Format. The purpose of this file format is to provide a complete archival and data processing format for the results of first principles calculation of NMR parameters. You can read the draft specification here magres-format.pdf. Updated 3rd Feb 2014). Feedback to Jonathan Yates (University of Oxford) jonathan.yates - at- materials.ox.ac.uk. Codes that support the file format. We'd love to hear!
ccp9.ac.uk
CCP9 - Computational Electronic Structure of Condensed Matter
http://www.ccp9.ac.uk/ccp9flagships.shtml
CCP9 - Computational Electronic Structure of Condensed Matter. Since it's creation, CCP9 has several flagship projects, which funded the development of software tools for the community. Previous Flagship project: Ab initio Materials Informatics. The aim of this CCP9 flagship project, led by Mike Payne in Cambridge, was to develop a infrastructure for collecting results of predictive ab initio calculations, which will allow data mining and complex queries to find novel materials with specific properties.
xcrysden.org
XCrySDen - (X-Window) Crystalline Structures andDensities
http://www.xcrysden.org/Description.html
Is a crystalline- and molecular-structure visualisation program. The name of the program stands for Crystalline Structures and Densities. The graphical user interface of XCrySDen. Was developed to provide an easy to use and learn interface. Casual users should be able to exploit more than just the basic functionality without devoting more than a few hours of effort to the task of learning the use of the program. Also provides a (partial) graphical user interface for CRYSTAL. And its own internal. Tool th...
tfgg.me
Tim Green
http://tfgg.me/magres-python
Library for parsing the CCP-NC ab-initio magnetic resonance file format. This is used in the latest version of the CASTEP. The library is designed to allow you to write expressive code for processing the output of magnetic resonance calculations. It is designed from the ground-up to be Pythonic, that is, it is idiomatic Python and interacts well with standard conventions. 300, 30.0, 30.0, 27.0, 27.0, 32.0]. The library also comes with a number of command line helper scripts.
mml.materials.ox.ac.uk
Materials Modelling Laboratory : Main - Classes browse
http://mml.materials.ox.ac.uk/Main/Classes
160; Home. 160; People. 160; Classes. 160; Seminars. 160; Workshops. 160; Openings. 160; Wannier90. 160; Quantum-ESPRESSO. 160; CASTEP. 160; EPW. Maths for Materials and Earth Sciences. Introduction to Materials Modelling. 2010 Department of Materials, University of Oxford.
xtalopt.openmolecules.net
XtalOpt on Trac
http://xtalopt.openmolecules.net/wiki/index.fcgi/wiki
XtalOpt Version r8.0 Released. XtalOpt Version r7.0 Released. XtalOpt Version r6.1 Released. QueueInterface merged into stable. Now any optimizer can can be run either locally or on a remote cluster. The user interface has changed significantly, see the new. Sun Grid Engine support. Testing only, see the. Stay up to date on new XtalOpt developments at. Http:/ davidlonie.blogspot.com. Support for CASTEP added. There is now a Windows installer for XtalOpt available (XP or later). XtalOpt is a free and truly.
xtalopt.openmolecules.net
XtalOpt on Trac
http://xtalopt.openmolecules.net/wiki/index.fcgi/wiki/WikiStart
XtalOpt Version r8.0 Released. XtalOpt Version r7.0 Released. XtalOpt Version r6.1 Released. QueueInterface merged into stable. Now any optimizer can can be run either locally or on a remote cluster. The user interface has changed significantly, see the new. Sun Grid Engine support. Testing only, see the. Stay up to date on new XtalOpt developments at. Http:/ davidlonie.blogspot.com. Support for CASTEP added. There is now a Windows installer for XtalOpt available (XP or later). XtalOpt is a free and truly.
mml.materials.ox.ac.uk
Materials Modelling Laboratory : Main - People browse
http://mml.materials.ox.ac.uk/Main/People
160; Home. 160; People. 160; Classes. 160; Seminars. 160; Workshops. 160; Openings. 160; Wannier90. 160; Quantum-ESPRESSO. 160; CASTEP. 160; EPW. Lecturer in Materials Modelling. Lecturer in Materials Modelling. Prof Paul Madden FRS. Provost of The Queen's College. Prof David Pettifor CBE FRS. Dr Paul Warren, MML Manager. Simone Sturniolo, visiting from STFC. Miri Zilka, visiting from University of Warwick. Bernhard Seiser (DPhil 2007-2011). Miguel Osorio (visiting student 2010/2011).
renqinzhang.weebly.com
Links - Renqin Zhang
http://renqinzhang.weebly.com/links.html
Prof Q. Jiang's Group, Jilin University. Materials Theory Group, Yonsei University. Integrated Computational Materials Science Symposium Series. Center for Inverse Design. Computational Chemistry Comparison and Benchmark DataBase. Create a free website.
w4.tcm.phy.cam.ac.uk
Software
http://w4.tcm.phy.cam.ac.uk/resources/software.html
Theory of Condensed Matter. TCM Group, Cavendish Laboratory, 19 J J Thomson Avenue, Cambridge, CB3 0HE, UK. Tel: 44 (0)1223 746651 Fax: 44 (0)1223 337356. Biological and Soft Matter. Principal Investigators and Staff. 19 J J Thomson Avenue,. Cambridge, CB3 0HE, UK. Tel: 44 (0)1223 746651. Fax: 44 (0)1223 337356. Title to be confirmed. Dr Arash Mostofi, Imperial College London. Graphene: the good, the bad, and the beauty. Prof Christiane Morais Smith, University of Utrecht. Zohar Ringel, Oxford University.
