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GCMC for guest adsorption in porous materials
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0
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13
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June 25, 2026
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built in potetntial libraries
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1
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34
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May 8, 2026
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Examples of GCMC of gas adsorption onto a surface
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2
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54
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March 30, 2026
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Custom Potentials?
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1
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42
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February 11, 2026
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How to select proper a-Si Stillinger Weber parameters
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5
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120
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January 23, 2026
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fit core shell potential with variables charge and constraint
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4
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55
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January 20, 2026
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File structure of the *.frc file
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5
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80
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December 29, 2025
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How to write the Tersoff_ZRL form in GULP
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3
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57
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December 15, 2025
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A huge difference of MgB2 bulk parameters
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9
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151
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November 10, 2025
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Dynamical matrices decimal point digits
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5
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310
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November 4, 2025
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Apparent bug handling alternative space group settings
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1
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59
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August 8, 2025
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Phonon Density of State (PDOS) using GULP
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1
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79
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August 1, 2025
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How to plot phonon dispersion from GULP output files
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1
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96
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July 14, 2025
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How to enhance the accuracy of the Phonon calculations?
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3
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177
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July 12, 2025
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Interaction energy with GFN-FF
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2
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81
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July 11, 2025
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Pgfnf optimized molecule explode (sulphur polymorph)
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8
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129
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June 26, 2025
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Calculating electrostatic potential in GULP to be able to add it to MACE energy
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4
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117
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June 22, 2025
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GULP and MACE
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2
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117
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June 20, 2025
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Charge Neutrality Problem
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7
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140
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June 12, 2025
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The result of GULP run depends on MPI parallelizm
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4
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103
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June 4, 2025
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WARNING : Breaking symmetry due to perfect biradical
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4
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81
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May 14, 2025
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Difference in Four-body potentials between GULP and LAMMPS
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1
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48
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May 12, 2025
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Bond parameter fitting
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1
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53
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April 4, 2025
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Wrong bonding in output cif file
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14
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272
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March 27, 2025
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Writing the charges and bond order
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4
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76
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March 27, 2025
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Deviation in Buckingham Potential Parameter Optimization
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1
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71
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March 25, 2025
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How to obtain the internal stress of initial geometry
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5
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85
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March 21, 2025
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Difference in single point energy between GULP and LAMMPS
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2
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73
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March 19, 2025
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Variation in Anion-Anion Core-Shell Charges Across Different Cases
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1
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35
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March 13, 2025
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Strategies for Varying Multiple Parameters (variables) with Limited Observables
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1
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40
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March 13, 2025
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