state-of-the-art materials simulation tools through Materials Square DFT simulation with Quantum Espresso Make molecular dynamics simulation by LAMMPS code combining with the reactive forcefield. You can conduct an MD simulation with just a few clicks to select forcefield, ensemble, temperature, time. Intuitive web-based simulation platform On-demand cloud computing service delivery …
read morePredicting the formation energy/enthalpy or e-above-hull energyfor a given crystal materials formula or structure
read moreGraph networks are a new machine learning (ML) paradigm that supports both relational reasoning and combinatorial generalization. Here, we develop universal MatErials Graph Network (MEGNet) models for accurate property prediction in both molecules and crystals. We demonstrate that the MEGNet models outperform prior ML models such as the SchNet in …
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