|
A huge difference of MgB2 bulk parameters
|
|
12
|
192
|
August 12, 2026
|
|
CO2 angle distortions with pGFN-FF
|
|
2
|
45
|
August 10, 2026
|
|
GCMC for guest adsorption in porous materials
|
|
1
|
46
|
July 22, 2026
|
|
built in potetntial libraries
|
|
1
|
45
|
May 8, 2026
|
|
Examples of GCMC of gas adsorption onto a surface
|
|
2
|
67
|
March 30, 2026
|
|
Custom Potentials?
|
|
1
|
57
|
February 11, 2026
|
|
How to select proper a-Si Stillinger Weber parameters
|
|
5
|
146
|
January 23, 2026
|
|
fit core shell potential with variables charge and constraint
|
|
4
|
79
|
January 20, 2026
|
|
File structure of the *.frc file
|
|
5
|
104
|
December 29, 2025
|
|
How to write the Tersoff_ZRL form in GULP
|
|
3
|
72
|
December 15, 2025
|
|
Dynamical matrices decimal point digits
|
|
5
|
321
|
November 4, 2025
|
|
Apparent bug handling alternative space group settings
|
|
1
|
67
|
August 8, 2025
|
|
Phonon Density of State (PDOS) using GULP
|
|
1
|
95
|
August 1, 2025
|
|
How to plot phonon dispersion from GULP output files
|
|
1
|
101
|
July 14, 2025
|
|
How to enhance the accuracy of the Phonon calculations?
|
|
3
|
201
|
July 12, 2025
|
|
Interaction energy with GFN-FF
|
|
2
|
90
|
July 11, 2025
|
|
Pgfnf optimized molecule explode (sulphur polymorph)
|
|
8
|
148
|
June 26, 2025
|
|
Calculating electrostatic potential in GULP to be able to add it to MACE energy
|
|
4
|
130
|
June 22, 2025
|
|
GULP and MACE
|
|
2
|
133
|
June 20, 2025
|
|
Charge Neutrality Problem
|
|
7
|
164
|
June 12, 2025
|
|
The result of GULP run depends on MPI parallelizm
|
|
4
|
115
|
June 4, 2025
|
|
WARNING : Breaking symmetry due to perfect biradical
|
|
4
|
96
|
May 14, 2025
|
|
Difference in Four-body potentials between GULP and LAMMPS
|
|
1
|
53
|
May 12, 2025
|
|
Bond parameter fitting
|
|
1
|
58
|
April 4, 2025
|
|
Wrong bonding in output cif file
|
|
14
|
289
|
March 27, 2025
|
|
Writing the charges and bond order
|
|
4
|
88
|
March 27, 2025
|
|
Deviation in Buckingham Potential Parameter Optimization
|
|
1
|
77
|
March 25, 2025
|
|
How to obtain the internal stress of initial geometry
|
|
5
|
96
|
March 21, 2025
|
|
Difference in single point energy between GULP and LAMMPS
|
|
2
|
89
|
March 19, 2025
|
|
Variation in Anion-Anion Core-Shell Charges Across Different Cases
|
|
1
|
47
|
March 13, 2025
|