Downloads
In this page you can download the compiled SoSNMR standalone module for linux and windows 64bit. The code has been written by Alfonso Pedone with several contributions by his former PhD student Davide Presti.
Here you can download the cluster code described in our paper entitled 'Disclosing crystal nucleation mechanism in lithium disilicate glass through molecular dynamics simulations and free-energy calculations' by Lodesani Federica, Menziani Maria Cristina, Maeda Kei. et al. Sci. Rep. 10, 17867 (2020). https://doi.org/10.1038/s41598-020-74764-9
Here you can download the PMMCS and the new BMP potentials libraries for LAMMPS (in Table format) and DLPOLY (template of FIELD file).
PMMCS lammps & DLPOLY4.0 (PLEASE! ALWAYS CHECK THE PARAMETERS ON THE PAPERS! WE MAY HAVE MADE MISTAKES DURING TRANSCRIPTION!)
The routine for lammps with the three-body potential shrm implemented can be downloaded here. It must be copied in lammps/src/MANYBODY. Note that from the lammps version (21 Nov 2023) the screened harmonic three-body interaction is implemented and there is no need for a new compilation of the program with adding files.
For the PMMCS parameters please refer to:
1. Pedone, A.; Malavasi, G.; Menziani, M. C.; Cormack, A. N.; Segre, U. A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica Based Glasses. J. Phys. Chem. B (2006) 110, 11780-11795. DOI: 10.102/jp0611018
2. Pedone, A. Properties Calculations of Silica-Based Glasses by Atomistic Simulations Techniques: A review. J. Phys. Chem. C, (2009), 113, 20773-20784. DOI: 10.1021/jp9071263 (parameters are in the Supporting Information file)
3. Ori, G.; Montorsi, M.; Pedone, A.; Siligardi, C. Insight into the Structure if Vanadium containing Glasses: a Molecular Dynamics Study. J. Non Cryst. Solids, (2011) 357, 2571–2579 DOI: 10.1016/j.jnoncrysol.2011.02.002 (Vanadium parameters added)
4. Malavasi, G.; Pedone, A.; Menziani, M. C. The study of the structural role of gallium and aluminium in 45S5 Bioactive glasses from computer simulations. J. Phys. Chem. B, (2013) 117, 4142-4150. DOI: 10.1021/jp400721 (Ga(III) parameters added)
The manuscript presenting the BMP potentials has been published in Physical Review Materials.
Bertani Marco, Menziani Maria Cristina, and Pedone Alfonso, Improved empirical force field for multicomponent oxide glasses and crystals, Phys. Rev. Mater. 5, 045602 (2021) https://doi.org/10.1103/PhysRevMaterials.5.045602
Malavasi Gianluca, Pedone Alfonso, The Effect of the Incorporation of Catalase Mimetic Activity Cations on the Structural, Thermal and Chemical Durability Properties of the 45S5 Bioglass®. Acta Materialia (2022) 229, 117801. https://doi.org/10.1016/j.actamat.2022.117801
Bertani Marco, Pallini Annalisa, Cocchi Marina, Menziani Maria Cristina and Pedone Alfonso, A new self-consistent empirical potential model for multicomponent borate and borosilicate glasses. J. Am. Ceram. Soc. (2022) https://doi.org/10.1111/jace.18681
Bertani Marco, Pallini Annalisa, Lodesani Federica, Cocchi Marina, Menziani Maria Cristina and Pedone Alfonso, Erratum for: A new self-consistent empirical potential model for multicomponent borate and borosilicate glasses. J. Am. Ceram. Soc. (2023) https://doi.org/10.1111/jace.19158
Here you can download the compiled file for the Machine Learning Potential (MLP) applicable for MD simulations of sodium silicate glasses. The database of DFT data is also available with files in the DeePMD format as well as input files for the training of the MLP and MD application using LAMMPS.
The manuscript presenting the development and application of the MLP was published in the Journal of Chemical Theory and Computation.
Bertani M., Charpentier T., Faglioni F., and Pedone A. "Accurate and Transferable Machine Learning Potential for Molecular Dynamics Simulation of Sodium Silicate Glasses". J. Chem. Theory Comput. (2024) https://doi.org/10.1021/acs.jctc.3c01115