|
Custom Potentials?
|
|
1
|
16
|
February 11, 2026
|
|
How to select proper a-Si Stillinger Weber parameters
|
|
5
|
83
|
January 23, 2026
|
|
fit core shell potential with variables charge and constraint
|
|
4
|
24
|
January 20, 2026
|
|
File structure of the *.frc file
|
|
5
|
40
|
December 29, 2025
|
|
How to write the Tersoff_ZRL form in GULP
|
|
3
|
33
|
December 15, 2025
|
|
A huge difference of MgB2 bulk parameters
|
|
9
|
119
|
November 10, 2025
|
|
Dynamical matrices decimal point digits
|
|
5
|
287
|
November 4, 2025
|
|
Apparent bug handling alternative space group settings
|
|
1
|
46
|
August 8, 2025
|
|
Phonon Density of State (PDOS) using GULP
|
|
1
|
63
|
August 1, 2025
|
|
How to plot phonon dispersion from GULP output files
|
|
1
|
80
|
July 14, 2025
|
|
How to enhance the accuracy of the Phonon calculations?
|
|
3
|
118
|
July 12, 2025
|
|
Interaction energy with GFN-FF
|
|
2
|
69
|
July 11, 2025
|
|
Pgfnf optimized molecule explode (sulphur polymorph)
|
|
8
|
98
|
June 26, 2025
|
|
Calculating electrostatic potential in GULP to be able to add it to MACE energy
|
|
4
|
96
|
June 22, 2025
|
|
GULP and MACE
|
|
2
|
100
|
June 20, 2025
|
|
Charge Neutrality Problem
|
|
7
|
99
|
June 12, 2025
|
|
The result of GULP run depends on MPI parallelizm
|
|
4
|
74
|
June 4, 2025
|
|
WARNING : Breaking symmetry due to perfect biradical
|
|
4
|
58
|
May 14, 2025
|
|
Difference in Four-body potentials between GULP and LAMMPS
|
|
1
|
40
|
May 12, 2025
|
|
Bond parameter fitting
|
|
1
|
42
|
April 4, 2025
|
|
Wrong bonding in output cif file
|
|
14
|
210
|
March 27, 2025
|
|
Writing the charges and bond order
|
|
4
|
68
|
March 27, 2025
|
|
Deviation in Buckingham Potential Parameter Optimization
|
|
1
|
62
|
March 25, 2025
|
|
How to obtain the internal stress of initial geometry
|
|
5
|
78
|
March 21, 2025
|
|
Difference in single point energy between GULP and LAMMPS
|
|
2
|
60
|
March 19, 2025
|
|
Variation in Anion-Anion Core-Shell Charges Across Different Cases
|
|
1
|
31
|
March 13, 2025
|
|
Strategies for Varying Multiple Parameters (variables) with Limited Observables
|
|
1
|
33
|
March 13, 2025
|
|
Charge Neutrality Error in Potential Calculation
|
|
1
|
37
|
March 13, 2025
|
|
How to use alamode correctly
|
|
3
|
81
|
March 12, 2025
|
|
Gulp compilation in parallel
|
|
3
|
69
|
March 5, 2025
|