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output structure during MC
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0
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45
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October 11, 2025
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Relaxation satisfying both energy and force tolerance
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3
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93
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October 10, 2025
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Relaxation of atoms in fixed lattice
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5
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98
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October 9, 2025
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How to fetch H adsorption data?
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1
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43
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October 6, 2025
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Running LAMMPS with DeepMD potential takes too much RAM
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1
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64
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October 6, 2025
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How to use correctly the pair style "hybrid/scaled" with lookup tabel?
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1
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72
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October 5, 2025
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applying biaxial strain in cubic system
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1
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56
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October 3, 2025
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Seebeck, electrical conductivity, power factor ...
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0
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61
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September 30, 2025
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Provenance of Web structure
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16
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151
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September 29, 2025
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Unable to get Lammps to include MOLFILE package in installation
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9
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114
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September 29, 2025
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Question regarding RMSD calculation with structural alignment in OVITO
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1
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90
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September 26, 2025
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How much computer CPU usage will be required for say a 60 atom model to run. So we want CPU requirements versus the number of atoms for VASP
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4
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1027
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September 22, 2025
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Missing opls-aa parameters
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3
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190
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September 20, 2025
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VASP NEB calculations
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6
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483
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September 18, 2025
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Phase diagrams with compounds
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11
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364
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September 8, 2025
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Is there any way to download experimentally validated material properties?
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1
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45
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September 8, 2025
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Integrate Lammps with MLIPs
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9
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396
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September 7, 2025
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VASP Fails on SQS Generated for High‑Entropy Co₃O₄‑Based Oxide
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1
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98
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September 5, 2025
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Load a pre-trained models locally in atomate2?
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2
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96
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September 2, 2025
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How to use M3GNet instead of CHGNet in Atomate2 PhononMaker?
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5
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103
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August 31, 2025
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How to Dynamically Switch Contact Stiffness in pair_style granular/hertz Based on Overlap Threshold in LAMMPS
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30
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399
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August 28, 2025
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CrystalNNFingerprint: No Voronoi neighbors found for site - try increasing cutoff. Should I treat as NaNs or average the OK sites?
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0
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704
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August 5, 2022
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Strain-strain fluctuations for elastic constant calculations
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12
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191
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August 23, 2025
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Piezoelectric modulus formula
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1
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63
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August 22, 2025
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Force Field choice for polymeric electrolyte
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2
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377
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August 17, 2025
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Calculate bin-wise heat flux in water confined between solids
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4
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88
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August 15, 2025
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Running vesicle simulation using lammps
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6
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117
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August 13, 2025
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Interatomic potential for K2O-Na2O-CaO-SiO2 glasses
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14
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292
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August 8, 2025
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Writing custom fix to apply tangential force on a 'bead-spring' polymer
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2
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73
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August 8, 2025
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Can `fix python/move` operate on a certain group instead of `all`?
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3
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86
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August 7, 2025
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