|
A huge difference of MgB2 bulk parameters
|
|
12
|
181
|
August 12, 2026
|
|
Some problem with Materials Project version
|
|
4
|
59
|
August 12, 2026
|
|
Pairing graphene hbn potentials with piezo quartz
|
|
3
|
55
|
August 11, 2026
|
|
Local cluster expansion for kinetically resolved activation barriers
|
|
3
|
42
|
August 9, 2026
|
|
Unable to reproduce published elastic constants despite matching cohesive energy and lattice constant
|
|
4
|
53
|
August 7, 2026
|
|
Lost atoms during NVT heating of BKS silica (LAMMPS)
|
|
7
|
89
|
July 27, 2026
|
|
Realize bonded interactions Softening or Failure when bonds are shortened
|
|
2
|
34
|
July 22, 2026
|
|
Enhancing Computational Efficiency using OVITO's python module
|
|
6
|
71
|
July 6, 2026
|
|
Frenkel pair explosion during cyclic irradiation MD simulations in W-based alloys
|
|
1
|
47
|
June 30, 2026
|
|
Pressure issue in a piston simulation
|
|
1
|
71
|
June 27, 2026
|
|
How to apply force
|
|
3
|
203
|
June 24, 2026
|
|
Plug-in installation through pyproject.toml for NOMAD Oasis
|
|
3
|
45
|
June 12, 2026
|
|
Downloading Site-Specific XAS Spectra (FEFF) with Structures and Full Properties
|
|
12
|
167
|
June 11, 2026
|
|
Phonon dispersion with Non-analytic corrections
|
|
3
|
56
|
June 10, 2026
|
|
Ensemble or single seed for gold nanorod growth study
|
|
3
|
47
|
June 10, 2026
|
|
Clay layer disintegration (explosion) during water relaxation in Montmorillonite using CLAYFF
|
|
3
|
65
|
June 6, 2026
|
|
Fix_ttm for laser ablative
|
|
1
|
84
|
June 3, 2026
|
|
GPU performance bottleneck: fix gcmc mol forcing CPU neighbor list builds
|
|
7
|
94
|
June 3, 2026
|
|
MatBench Structure and Symmetry
|
|
3
|
39
|
June 2, 2026
|
|
Thermostatting to two different temperatures along two coordinate directions
|
|
1
|
55
|
May 25, 2026
|
|
Kokkos cudaErrorIllegalAddress and DualView crash with fix wall/gran/kk
|
|
2
|
84
|
May 20, 2026
|
|
error in conversion of cube to xsf file
|
|
1
|
35
|
May 12, 2026
|
|
How can I get the imaginary part of the frequency-dependent dielectric tensor?
|
|
2
|
32
|
August 2, 2026
|
|
"strategies to relax local energy spikes during dynamic topology changes"
|
|
3
|
73
|
May 1, 2026
|
|
Very high pressure in NVT Polycrystal system simulation
|
|
1
|
50
|
April 28, 2026
|
|
Manually setting simulation parameters after loading a data file leads to molecules not interacting
|
|
3
|
66
|
April 22, 2026
|
|
Performance optimization for pair_style mliap via Kokkos on H100 GPU (625 atoms)
|
|
3
|
73
|
April 22, 2026
|
|
Hybrid eam + lj potential
|
|
2
|
65
|
April 21, 2026
|
|
Lammps xrd get worse with smaller c parameters?
|
|
7
|
603
|
April 20, 2026
|
|
Kspace GPU acceleration possible?
|
|
1
|
70
|
April 17, 2026
|