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Avian Pose 1 Computer Vision 1 Conjugate Gradients Energy Functional Cray T3e SGI Power Challenge 1 Crystal Lattice Relaxation Quasi Newton 1 FFT Power2 Performance 1 Hydrogen Pressure GGA LDA DFT 1 Ice Water Nmr Density Functional Theory 1 Magnesium Hydride Electronic Structure 1 MPI Message Passing Cs268 MPICH U-Net 1 Nmr Carbon Diamond 1 NMR Chemical Shift Surface States 1 NMR Electronic Structure DFT 1 Nmr Hard Carbon Nitrides 1 Nmr Parallel Computing Conjugate Gradients 1 Pose Recovery 1 Silicon Oxide NMR Chemical Shift 1 Silicon R8 Phase Density Functional Theory 1 Source Themes 1 Unconstrained Energy Functionals Electronic Structure 1 Xenon Iron Earth Core Density Functional Theory 1