Data set used to train a Deep Potential (DP) model for crystalline and disordered TiO2 phases. Training data contain atomic forces, potential energy, atomic coordinates and cell tensor. Energy and forces were evaluated with the density functional SCAN, as implemented in Quantum-ESPRESSO. Atomic configurations of crystalline systems were generated by random perturbation of atomic positions (0-0.3 A) and cell tensor (1-10%). Amorphous TiO2 was explored by DP molecular dynamics (DPMD) at temperatures in the range 300−2500 K and pressure in the range 0−81 GPa.
Data set used to train a Deep Potential (DP) model for
subcritical and supercritical water. Training data contain atomic forces,
potential energy, atomic coordinates and cell tensor. Energy and forces
were evaluated with the density functional SCAN. Atomic configurations
were extracted from DP molecular dynamics at P = 250 bar and
T = 553, 623, 663, 733 and 823 K. Input files used to train the DP model
are also provided.
Chen, Xu; Gallagher, Kevin P.; Mauzerall, Denise L.
Abstract:
Global power generation must rapidly decarbonize by mid-century to meet the goal of stabilizing global warming below 2 degree Celsius. To meet this objective, multilateral development banks (MDBs) have gradually reduced fossil fuel and increased renewable energy financing. Meanwhile, globally active national development finance institutions (DFIs) from Japan and South Korea have continued to finance overseas coal plants. Less is known about the increasingly active Chinese DFIs. Here we construct a new dataset of China’s policy banks’ overseas power generation financing and compare their technology choices and impact on generation capacity with MDBs and Japanese and South Korean DFIs. We find Chinese DFI power financing since 2000 has dramatically increased, surpassing other East Asian national DFIs and the major MDBs’ collective public sector power financing in 2013. As most Chinese DFI financing is currently in coal, decarbonization of their power investments will be critical in reducing future carbon emissions from recipient countries.