The thermodynamic and electronic properties of solid solutions are highly tuneable, based on ion ... more The thermodynamic and electronic properties of solid solutions are highly tuneable, based on ion arrangement. We use interpretable machine learning to explore the structure-property landscape of a spinel nitride and understand how crystal chemistry affects physical properties.
Provided here are ab initio molecular dynamics data files generated in CP2K, relating to the publ... more Provided here are ab initio molecular dynamics data files generated in CP2K, relating to the publication entitled<br> Sulphate and Molybdate Incorporation at the Calcite-Water Interface: Insights from Ab Initio Molecular Dynamics. By Scott D. Midgley, Devis Di Tommaso, Dominik Fleitmann, Ricardo Grau-Crespo. We have provided the CP2K input file (.inp), the CP2K energy file (.ener), and a single geometry snapshot from the simulation (.xyz).<br> It is not possible to share the fully dynamics trajectory, because each file is extremely large. N.B. for the sulphate ion in water, a corruption in the .ener file meant that it was not possible to share. Instead a list of MD energies are given as a .txt file, with energies in eV.<br>
Dataset relating to publication on bromate incorporation in calcium carbonate phases calcite and ... more Dataset relating to publication on bromate incorporation in calcium carbonate phases calcite and aragonite, by SDM, DF, and RGC. Configurations generated using Site Occupancy Disorder code and structural optimisation carried out within the density functional theory.
Supramolecular complexation of pyrene with a chain-folding, NDI-based co-poly(ester-imide) genera... more Supramolecular complexation of pyrene with a chain-folding, NDI-based co-poly(ester-imide) generates a 1H NMR pattern showing fractal-type character.
Neutron diffraction coupled with density functional theory provides new insights into the structu... more Neutron diffraction coupled with density functional theory provides new insights into the structural features of quaternary chaclogenides.
Tilt and shift polymorphism in molecular perovskites is introduced, categorising irreversible per... more Tilt and shift polymorphism in molecular perovskites is introduced, categorising irreversible perovskite-to-perovskite phase transitions in a concise concept.
The use of machine learning is becoming increasingly common in computational materials science. T... more The use of machine learning is becoming increasingly common in computational materials science. To build effective models of the chemistry of materials, useful machine-based representations of atoms and their compounds are required. We derive distributed representations of compounds from their chemical formulas only, via pooling operations of distributed representations of atoms. These compound representations are evaluated on ten different tasks, such as the prediction of formation energy and band gap, and are found to be competitive with existing benchmarks that make use of structure, and even superior in cases where only composition is available. Finally, we introduce an approach for learning distributed representations of atoms, named SkipAtom, which makes use of the growing information in materials structure databases.
Sulphur and molybdenum trace impurities in speleothems (stalagmites and stalactites) can provide ... more Sulphur and molybdenum trace impurities in speleothems (stalagmites and stalactites) can provide long and continuous records of volcanic activity, which are important for past climatic and environmental reconstructions. However, the chemistry governing the incorporation of the trace-element bearing species into the calcium carbonate phases forming speleothems is not well understood. Our previous work has shown that substitution as tetrahedral oxyanions [XO4]2- (X=S, Mo) replacing [CO3]2- in CaCO3 bulk phases (except perhaps for vaterite) is thermodynamically unfavourable with respect to the formation of competing phases, due to the larger size and different shape of the [XO4]2- tetrahedral anions in comparison with the flat [CO3]2- anions, which implied that most of the incorporation would happen at the surface rather than the bulk of the mineral. Here we present an ab initio molecular dynamics study exploring the incorporation of these impurities at the mineral-water interface. We ...
The thermodynamic and electronic properties of solid solutions are highly tuneable, based on ion ... more The thermodynamic and electronic properties of solid solutions are highly tuneable, based on ion arrangement. We use interpretable machine learning to explore the structure-property landscape of a spinel nitride and understand how crystal chemistry affects physical properties.
Provided here are ab initio molecular dynamics data files generated in CP2K, relating to the publ... more Provided here are ab initio molecular dynamics data files generated in CP2K, relating to the publication entitled<br> Sulphate and Molybdate Incorporation at the Calcite-Water Interface: Insights from Ab Initio Molecular Dynamics. By Scott D. Midgley, Devis Di Tommaso, Dominik Fleitmann, Ricardo Grau-Crespo. We have provided the CP2K input file (.inp), the CP2K energy file (.ener), and a single geometry snapshot from the simulation (.xyz).<br> It is not possible to share the fully dynamics trajectory, because each file is extremely large. N.B. for the sulphate ion in water, a corruption in the .ener file meant that it was not possible to share. Instead a list of MD energies are given as a .txt file, with energies in eV.<br>
Dataset relating to publication on bromate incorporation in calcium carbonate phases calcite and ... more Dataset relating to publication on bromate incorporation in calcium carbonate phases calcite and aragonite, by SDM, DF, and RGC. Configurations generated using Site Occupancy Disorder code and structural optimisation carried out within the density functional theory.
Supramolecular complexation of pyrene with a chain-folding, NDI-based co-poly(ester-imide) genera... more Supramolecular complexation of pyrene with a chain-folding, NDI-based co-poly(ester-imide) generates a 1H NMR pattern showing fractal-type character.
Neutron diffraction coupled with density functional theory provides new insights into the structu... more Neutron diffraction coupled with density functional theory provides new insights into the structural features of quaternary chaclogenides.
Tilt and shift polymorphism in molecular perovskites is introduced, categorising irreversible per... more Tilt and shift polymorphism in molecular perovskites is introduced, categorising irreversible perovskite-to-perovskite phase transitions in a concise concept.
The use of machine learning is becoming increasingly common in computational materials science. T... more The use of machine learning is becoming increasingly common in computational materials science. To build effective models of the chemistry of materials, useful machine-based representations of atoms and their compounds are required. We derive distributed representations of compounds from their chemical formulas only, via pooling operations of distributed representations of atoms. These compound representations are evaluated on ten different tasks, such as the prediction of formation energy and band gap, and are found to be competitive with existing benchmarks that make use of structure, and even superior in cases where only composition is available. Finally, we introduce an approach for learning distributed representations of atoms, named SkipAtom, which makes use of the growing information in materials structure databases.
Sulphur and molybdenum trace impurities in speleothems (stalagmites and stalactites) can provide ... more Sulphur and molybdenum trace impurities in speleothems (stalagmites and stalactites) can provide long and continuous records of volcanic activity, which are important for past climatic and environmental reconstructions. However, the chemistry governing the incorporation of the trace-element bearing species into the calcium carbonate phases forming speleothems is not well understood. Our previous work has shown that substitution as tetrahedral oxyanions [XO4]2- (X=S, Mo) replacing [CO3]2- in CaCO3 bulk phases (except perhaps for vaterite) is thermodynamically unfavourable with respect to the formation of competing phases, due to the larger size and different shape of the [XO4]2- tetrahedral anions in comparison with the flat [CO3]2- anions, which implied that most of the incorporation would happen at the surface rather than the bulk of the mineral. Here we present an ab initio molecular dynamics study exploring the incorporation of these impurities at the mineral-water interface. We ...
Uploads
Papers by Ricardo Grau-Crespo