The Cambridge Energy Landscape Database (original) (raw)
The Cambridge Energy Landscape Database
Here we are posting the results of global optimizations for a variety of systems in a downloadable form. New results will be added once the corresponding papers have been accepted for publication. Various other results from ab initio studies and the ORIENT program may also be tabulated. Papers in which the results have appeared are indicated on the relevant pages; a suitable general citation for the CCD is The Cambridge Cluster Database, D. J. Wales, J. P. K. Doye, A. Dullweber, M. P. Hodges, F. Y. Naumkin F. Calvo, J. Hernández-Rojas and T. F. Middleton, URL http://www-wales.ch.cam.ac.uk/CCD.html. If you can improve on any of these lowest minima or wish to deposit results then please get in contact with us.
PLEASE NOTE THAT LINKS FROM ANY COMMERCIAL ORGANISATIONS TO THIS SITE ARE ENTIRELY UNAUTHORISED AND UNWELCOME. THE MAINTAINERS OF THIS SITE HAVE NO CONNECTIONS WITH ANY SUCH COMPANIES OR THEIR PRODUCTS.
- Lennard-Jones Potentials and Rare Gas Clusters
Database containing 1510 minima and 29007 transition states for LJ13
Quantum Lennard-Jones Clusters
Arn* for a Diatomics-in-Molecules Potential
Ne+n Clusters for a Diatomics-in-Molecules Potential
ArnCl2 for a Diatomics-in-Molecules Potential
ArnNO for a Diatomics-in-Molecules Potential
Dipolar-Lennard-Jones interaction from Paddy Royall
- Metal Clusters
Sutton-Chen Clusters (Ag, Rh, Ni, Cu, Pt and Au)
Gupta Clusters (Zn, Cd, Pb and Na)
CCSD(T)-CBS resultsfrom Breno R. L. Galvao and Luis P. Viegas published in JPCA DOI: 10.1021/acs.jpca.9b09309.
Pb Gupta clusters contributed by Lai Xiangjing, Huang Wenqi and Xu Ruchu 22/4/11
Gupta Clusters for Ag141 to Ag310 from Lai Xiangjing, Huang Wenqi and Xu Ruchu (Chem. Phys. Lett., 507, 199-202, 2011)
Noble Metal Clusters from PRB, 70, 16, 165403
Iron Clusters for a GAP potential contributed by Richard Jana
Al and Sc-doped Al clustersfrom Guevara-Vela, J. M.; la Vega, A. S.; Gallegos, M.; Martin Pendas, A.; Rocha-Rinza, T. Wave Function Analyses of Scandium-Doped Aluminium Clusters, AlnSc (n=1-24), and Their CO2 Fixation Abilities. Physical Chemistry Chemical Physics, 2023, 25, 18854-18865. https://doi.org/10.1039/d3cp01730c
- Molecular Clusters
Ab Initio results for C60 Isomers and Rearrangements
Fortran program to convert xyz files in CCD format for TIP potentials into centre of mass/Euler angles coordinates:XtoE.f
Python scripts to interconvert pdb/xyz files for TIPnP (n=3,4), and FORTRAN programs to interconvert xyz/angle-axis coordinates for water:conversions.tar
Some Ab Initio Results for Water Clusters
- Model Potentials
Further Morse results are reported in
J. Phys. Chem. A 2007, 111, 5287, 10.1021/jp072238g
J. Phys. Chem. Lett. 2022, 13, 42, 9801, doi.org/10.1021/acs.jpclett.2c02875
Sticky Hard Sphere Packings from Robert Hoy. See Phys. Rev. E, 85, 051403, 2012.
- Ionic Clusters
(NaCl)nCl- for Coulomb/Born-Meyer and Welch Potentials
The Thomson Problem (charges on a unit sphere) results from Phys. Rev. B, 74, 212101 (2006)
The Thomson Problem (charges on a unit sphere) results from Phys. Rev. B, 79, 224115 (2009)
The Thomson Problem on constant mean curvature surfaces, Phys. Rev. Lett., 110, 165502 (2013)
Results from Paolo Amore for the Thomson Problem in a Disk, Physical Review E, in press 2023
- Binary Clusters
Binary Lennard-Jones Clusters from Jon Doye
Some improved binary Lennard-Jones clusters from Michael Sicher, Stephan Mohr, and Stefan Goedecker. Published in J. Chem. Phys., 132, 044106, 2011;DOI: 10.1063/1.3530590.
Some improved binary Lennard-Jones clusters from Istvan Kolossvary (Phys. Rev. E, 82, 056711, 2010):Istvan_Kolossvary_new_BLJ_minima.tgz
Some improved binary Lennard-Jones clusters from Huang Wenqi and Ye Taopublished in the Journal of Chemical Information and Modeling (DOI:10.1021/ci1004256). Some further minima from the same group can be found here.
Results for protein AB models submitted by Istvan Kolossvary. Preprint link
Results for LiNa using Gupta potentials from Andres Aguado, published in J. Chem. Phys. 133, 094302 (2010)Li/Na
Results for NaK using Gupta potentials from Andres Aguado, published in J. Chem. Phys. 133, 094302 (2010)Na/K
Results for binary clusters of Ag/Au, Cu/Ag and Cu/Au from Lai Xiangjing, Huang Wenqi and Xu Ruchu, published in J. Chem. Phys. 135, 164109 (2011)Ag/Au55 Cu/Ag55 Cu/Au55 Cu/Au38
Results for binary clusters of Na/Si from Linwei Sai, Lingli Tang, Jijun Zhao, Jun Wang, and Vijay Kumar, published in J. Chem. Phys. 135, 184305 (2011)Na/Si
- Silicon and Germanium Clusters
Various results for Silicon and Germanium Clusters
- Biomolecules
Structures of Abeta oligomers from B. Strodel, J.W.L. Lee, C.S. Whittleston and D.J. Wales, Transmembrane Structures for Alzheimer's Abeta1-42 Oligomers , J. Am. Chem. Soc., 132, 13300-13312 (2010) compressed tar file
Pathways between G-quadruplex structures for four-fold telomere repeat from T. Cragnolini, D. Chakraborty, J. Sponer, P. Derreumaux, S. Pasquali and D.J. Wales,Multifunctional Energy Landscape for a DNA G-Quadruplex: An Evolved Molecular Switch , J. Chem. Phys. (2017)compressed tar file
- Binary Lennard-Jones Crystals
For crystalline configurations of confined BLJ see F. Calvo and D.J. Wales,Stepwise Melting of a Model Glass Former Under Confinement, J. Chem. Phys., 131, 134504, 2009.
New bulk 80/20 BLJ structures from Maximilian Amsler and Stefan Goedecker,J. Chem. Phys., 133, 224104, 2010. BLJ60 BLJ256 BLJ320
- CageBreaks library for analysing supercooled liquids
A collection of python utilities for identifying cage-breaking rearrangements between successive configurations of systems that model supercooled liquids. Uses the methodology presented in V.K. de Souza and D.J. Wales, J. Chem. Phys., 129, 164507 (2008) and S.P. Niblett, V. K. de Souza, J. D. Stevenson, and D. J. Wales, J. Chem. Phys. 145 (2), 024505 (2016)
Download the library archive (tar file)
Anagrams of "Cambridge Cluster Database"
