|
Terminating a minimization based on condition
|
|
2
|
66
|
August 4, 2025
|
|
Extraction of all DFPT outputs existing on the database
|
|
1
|
63
|
August 4, 2025
|
|
Extracting Per-Atom Force Contributions from Bond, Angle, Dihedral, and Pairwise Interactions
|
|
4
|
96
|
July 30, 2025
|
|
SMILES strings from Pubchem does not work to filter MOFs
|
|
3
|
90
|
July 30, 2025
|
|
Splining pair_style MEAM with ZBL Potential using hybrid/overlay
|
|
6
|
946
|
July 29, 2025
|
|
transport and ptical properties using hybrid functionals?
|
|
0
|
23
|
July 27, 2025
|
|
Foam material microstructure simulation
|
|
6
|
131
|
July 25, 2025
|
|
Wall time is very high
|
|
12
|
196
|
July 21, 2025
|
|
How to maintain a clear interface between two different kinds of polymers during NPT, NVT for calculation of interfacial thermal resistance
|
|
2
|
72
|
July 21, 2025
|
|
Inconsistent image flags after fix bond/create
|
|
3
|
116
|
July 21, 2025
|
|
How to keep selected atoms in the first frame and track them across all frames?
|
|
1
|
76
|
July 20, 2025
|
|
Creating an edge dislocation for a high-entropy alloy
|
|
4
|
137
|
July 19, 2025
|
|
Execution on HPC LAMMPS
|
|
3
|
93
|
July 18, 2025
|
|
High Wall Time
|
|
1
|
40
|
July 17, 2025
|
|
Calculating van der waal force or energy for a specified group
|
|
3
|
74
|
July 15, 2025
|
|
Metal Organic Framework (MOF)
|
|
1
|
182
|
July 14, 2025
|
|
How to enhance the accuracy of the Phonon calculations?
|
|
3
|
154
|
July 12, 2025
|
|
Scale forces for a specific group of atoms - map pair interactions to pairs of atoms
|
|
7
|
160
|
July 11, 2025
|
|
Bulk Modulus for Multiple Materials via Materials Project API
|
|
8
|
939
|
July 9, 2025
|
|
Ave/correlate/long output
|
|
2
|
63
|
July 7, 2025
|
|
Question about Partial RDF Directionality in OVITO
|
|
5
|
122
|
July 6, 2025
|
|
How to allow angles after simulation_box is defined?
|
|
11
|
164
|
July 3, 2025
|
|
Lower performance with larger cell at same particle number
|
|
7
|
99
|
July 2, 2025
|
|
Problems with simulating phase transitions of metals
|
|
5
|
114
|
July 1, 2025
|
|
Inconsistency in VASP Calculations for the Same Element from API
|
|
11
|
407
|
July 17, 2025
|
|
Reading large files in parallel?
|
|
3
|
67
|
June 30, 2025
|
|
Can GCMC accelerated by GPU?
|
|
4
|
122
|
June 30, 2025
|
|
How to use LAMMPS shell command if I want to pass quoted paths into powershell?
|
|
7
|
136
|
June 29, 2025
|
|
Building Star Polymers? At Least a Graft Example?
|
|
0
|
46
|
June 28, 2025
|
|
Modling the addition of certain chemistries to a crystalline material
|
|
1
|
48
|
June 25, 2025
|