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A huge difference of MgB2 bulk parameters
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12
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180
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August 12, 2026
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Some problem with Materials Project version
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4
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57
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August 12, 2026
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Pairing graphene hbn potentials with piezo quartz
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3
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52
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August 11, 2026
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Local cluster expansion for kinetically resolved activation barriers
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3
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38
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August 9, 2026
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Unable to reproduce published elastic constants despite matching cohesive energy and lattice constant
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4
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52
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August 7, 2026
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Lost atoms during NVT heating of BKS silica (LAMMPS)
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7
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89
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July 27, 2026
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Realize bonded interactions Softening or Failure when bonds are shortened
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2
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33
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July 22, 2026
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Enhancing Computational Efficiency using OVITO's python module
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6
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70
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July 6, 2026
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Frenkel pair explosion during cyclic irradiation MD simulations in W-based alloys
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1
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46
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June 30, 2026
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Pressure issue in a piston simulation
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1
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70
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June 27, 2026
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How to apply force
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3
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200
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June 24, 2026
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Plug-in installation through pyproject.toml for NOMAD Oasis
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3
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45
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June 12, 2026
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Downloading Site-Specific XAS Spectra (FEFF) with Structures and Full Properties
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12
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166
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June 11, 2026
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Phonon dispersion with Non-analytic corrections
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3
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56
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June 10, 2026
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Ensemble or single seed for gold nanorod growth study
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3
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45
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June 10, 2026
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Clay layer disintegration (explosion) during water relaxation in Montmorillonite using CLAYFF
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3
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64
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June 6, 2026
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Fix_ttm for laser ablative
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1
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83
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June 3, 2026
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GPU performance bottleneck: fix gcmc mol forcing CPU neighbor list builds
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7
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92
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June 3, 2026
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MatBench Structure and Symmetry
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3
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39
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June 2, 2026
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Thermostatting to two different temperatures along two coordinate directions
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1
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54
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May 25, 2026
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Kokkos cudaErrorIllegalAddress and DualView crash with fix wall/gran/kk
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2
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82
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May 20, 2026
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error in conversion of cube to xsf file
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1
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33
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May 12, 2026
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How can I get the imaginary part of the frequency-dependent dielectric tensor?
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2
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31
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August 2, 2026
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"strategies to relax local energy spikes during dynamic topology changes"
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3
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72
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May 1, 2026
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Very high pressure in NVT Polycrystal system simulation
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1
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49
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April 28, 2026
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Manually setting simulation parameters after loading a data file leads to molecules not interacting
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3
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64
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April 22, 2026
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Performance optimization for pair_style mliap via Kokkos on H100 GPU (625 atoms)
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3
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69
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April 22, 2026
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Hybrid eam + lj potential
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2
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64
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April 21, 2026
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Lammps xrd get worse with smaller c parameters?
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7
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602
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April 20, 2026
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Kspace GPU acceleration possible?
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1
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69
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April 17, 2026
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