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A huge difference of MgB2 bulk parameters
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12
|
238
|
August 12, 2026
|
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CO2 angle distortions with pGFN-FF
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2
|
69
|
August 10, 2026
|
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GCMC for guest adsorption in porous materials
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1
|
66
|
July 22, 2026
|
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built in potetntial libraries
|
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1
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59
|
May 8, 2026
|
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Examples of GCMC of gas adsorption onto a surface
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2
|
75
|
March 30, 2026
|
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Custom Potentials?
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1
|
67
|
February 11, 2026
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How to select proper a-Si Stillinger Weber parameters
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5
|
168
|
January 23, 2026
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fit core shell potential with variables charge and constraint
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4
|
101
|
January 20, 2026
|
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File structure of the *.frc file
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5
|
129
|
December 29, 2025
|
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How to write the Tersoff_ZRL form in GULP
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3
|
83
|
December 15, 2025
|
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Dynamical matrices decimal point digits
|
|
5
|
333
|
November 4, 2025
|
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Apparent bug handling alternative space group settings
|
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1
|
81
|
August 8, 2025
|
|
Phonon Density of State (PDOS) using GULP
|
|
1
|
109
|
August 1, 2025
|
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How to plot phonon dispersion from GULP output files
|
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1
|
112
|
July 14, 2025
|
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How to enhance the accuracy of the Phonon calculations?
|
|
3
|
222
|
July 12, 2025
|
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Interaction energy with GFN-FF
|
|
2
|
104
|
July 11, 2025
|
|
Pgfnf optimized molecule explode (sulphur polymorph)
|
|
8
|
164
|
June 26, 2025
|
|
Calculating electrostatic potential in GULP to be able to add it to MACE energy
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4
|
142
|
June 22, 2025
|
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GULP and MACE
|
|
2
|
149
|
June 20, 2025
|
|
Charge Neutrality Problem
|
|
7
|
183
|
June 12, 2025
|
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The result of GULP run depends on MPI parallelizm
|
|
4
|
126
|
June 4, 2025
|
|
WARNING : Breaking symmetry due to perfect biradical
|
|
4
|
112
|
May 14, 2025
|
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Difference in Four-body potentials between GULP and LAMMPS
|
|
1
|
63
|
May 12, 2025
|
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Bond parameter fitting
|
|
1
|
64
|
April 4, 2025
|
|
Wrong bonding in output cif file
|
|
14
|
314
|
March 27, 2025
|
|
Writing the charges and bond order
|
|
4
|
96
|
March 27, 2025
|
|
Deviation in Buckingham Potential Parameter Optimization
|
|
1
|
85
|
March 25, 2025
|
|
How to obtain the internal stress of initial geometry
|
|
5
|
107
|
March 21, 2025
|
|
Difference in single point energy between GULP and LAMMPS
|
|
2
|
99
|
March 19, 2025
|
|
Variation in Anion-Anion Core-Shell Charges Across Different Cases
|
|
1
|
51
|
March 13, 2025
|