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A huge difference of MgB2 bulk parameters
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12
|
217
|
August 12, 2026
|
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CO2 angle distortions with pGFN-FF
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2
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53
|
August 10, 2026
|
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GCMC for guest adsorption in porous materials
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1
|
53
|
July 22, 2026
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built in potetntial libraries
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1
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50
|
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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69
|
March 30, 2026
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Custom Potentials?
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1
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59
|
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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152
|
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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87
|
January 20, 2026
|
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File structure of the *.frc file
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5
|
113
|
December 29, 2025
|
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How to write the Tersoff_ZRL form in GULP
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3
|
75
|
December 15, 2025
|
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Dynamical matrices decimal point digits
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5
|
322
|
November 4, 2025
|
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Apparent bug handling alternative space group settings
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1
|
72
|
August 8, 2025
|
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Phonon Density of State (PDOS) using GULP
|
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1
|
97
|
August 1, 2025
|
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How to plot phonon dispersion from GULP output files
|
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1
|
105
|
July 14, 2025
|
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How to enhance the accuracy of the Phonon calculations?
|
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3
|
213
|
July 12, 2025
|
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Interaction energy with GFN-FF
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2
|
94
|
July 11, 2025
|
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Pgfnf optimized molecule explode (sulphur polymorph)
|
|
8
|
158
|
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
|
135
|
June 22, 2025
|
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GULP and MACE
|
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2
|
138
|
June 20, 2025
|
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Charge Neutrality Problem
|
|
7
|
168
|
June 12, 2025
|
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The result of GULP run depends on MPI parallelizm
|
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4
|
119
|
June 4, 2025
|
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WARNING : Breaking symmetry due to perfect biradical
|
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4
|
103
|
May 14, 2025
|
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Difference in Four-body potentials between GULP and LAMMPS
|
|
1
|
55
|
May 12, 2025
|
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Bond parameter fitting
|
|
1
|
58
|
April 4, 2025
|
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Wrong bonding in output cif file
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|
14
|
298
|
March 27, 2025
|
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Writing the charges and bond order
|
|
4
|
88
|
March 27, 2025
|
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Deviation in Buckingham Potential Parameter Optimization
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|
1
|
78
|
March 25, 2025
|
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How to obtain the internal stress of initial geometry
|
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5
|
97
|
March 21, 2025
|
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Difference in single point energy between GULP and LAMMPS
|
|
2
|
92
|
March 19, 2025
|
|
Variation in Anion-Anion Core-Shell Charges Across Different Cases
|
|
1
|
47
|
March 13, 2025
|