Uploading the *.xyz file OR Download the *.xyz file

Please input the name and then download the *.xyz file:

• Lennard-Jones Potentials and Rare Gas Clusters

Lennard-Jones Clusters

1510 minima and 29007 transition states for LJ₁₃ (LJ13 .tar.bz2)

Quantum Lennard-Jones Clusters

Ar_n for the Aziz Potential

Ar_n^* for a Diatomics-in-Molecules Potential

Ne⁺_n Clusters for a Diatomics-in-Molecules Potential

Ar_nCl₂ for a Diatomics-in-Molecules Potential

Ar_nNO for a Diatomics-in-Molecules Potential

Results from L. Trombach, R.S. Hoy, D.J. Wales and P. Schwerdtfeger, From Sticky-Hard-Sphere to Lennard-Jones-Type Clusters, Phys. Rev. E, 2018: minima for n=2m

Results from L. Trombach, R.S. Hoy, D.J. Wales and P. Schwerdtfeger, From Sticky-Hard-Sphere to Lennard-Jones-Type Clusters, Phys. Rev. E, 2018: minima for m=6

• Boron Clusters

Ln2B8-, Ln2B8, Pr2B8-, Pr2B8

 

• Metal Clusters

[Co@Ge12]3– , [Rh@Ge12]3– and [Ir@Ge12]3–

Sutton-Chen Clusters (Ag, Rh, Ni, Cu, Pt and Au)

Glue clusters:  Pb

Glue clusters:  Al

Gupta Clusters (Zn, Cd, Pb and Na)

Pb Gupta clusters contributed by Lai Xiangjing, Huang Wenqi and Xu Ruchu 22/4/11

Gupta Clusters (Co)

Gupta Clusters for Ag141 to Ag310 from Lai Xiangjing, Huang Wenqi and Xu Ruchu (Chem. Phys. Lett., 507, 199-202, 2011)

Murrell-Mottram Clusters (Na)

Noble Metal Clusters from PRB, 70, 16, 165403

Finnis-Sinclair Mo clusters

Finnis-Sinclair Fe clusters

Global minima for mixed alkaline earth clusters based on Gupta potentials. Contribution from Johannes Dieterich, J. At. Mol. Opt. Phys., in press

• Molecular Clusters

Ab Initio results for C₆₀ Isomers and Rearrangements

C₆₀ Clusters

Fortran program to convert xyz files 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

TIP4P Water Clusters TIP5P Water Clusters Water Clusters Protonated Water Clusters Fullerene/Ion Clusters Water/Cation Clusters Water/Fullerene Clusters TIP3P Water/graphite TIP4P Water/graphite TIP5P Water/graphi

• Model Potentials

Morse Clusters

Dzugutov Clusters

Z1 and Z2 Clusters

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., in press (2013

• 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 Tao published 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/S

• A24 data set: accurate CCSD(T)/CBS interaction energies with further corrections

01 water ... ammonia 02 water dimer 03 HCN dimer 04 HF dimer 05 ammonia dimer 06 HF ... methane 07 ammonia ... methane 08 water ... methane 09 formaldehyde dimer 10 water ... ethene 11 formaldehyde ... ethene 12 ethyne dimer 13 ammonia ... ethene 14 ethene dimer 15 methane ... ethene 16 borane ... methane 17 methane ... ethane 18 methane ... ethane 19 methane dimer 20 Ar ... methane 21 Ar ... ethene 22 ethene ... ethyne 23 ethene dimer 24 ethyne dimer

• Silicon and Germanium Clusters

Various results for Silicon and Germanium Clust

• Biomolecules

Structures of Abeta oligomers from B. Strodel, J.W.L. Lee, C.S. Whittleston and D.J. Wales, Transmembrane Structures for Alzheimer's Abeta_1-42 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 fil

• Binary Lennard-Jones Crystals

Results from T.F. Middleton, J. Hernandez-Rojas, P.N. Mortenson and D.J. Wales, Crystals of Binary Lennard-Jones Solid, Phys. Rev. B}, 64, 184201, 2001, updated from F. Calvo, T.V. Bogdan, V.K. de Souza and D.J. Wales, Equilibrium Density of States and Thermodynamic Properties of a Model Glass-Former, J. Chem. Phys., 127, 044508, 2007.

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)