|
SiGeC CIF
|
|
1
|
13
|
November 28, 2022
|
|
About Stillinger Weber Potential File of MoS2
|
|
1
|
13
|
November 28, 2022
|
|
Draw MOF
|
|
3
|
71
|
November 26, 2022
|
|
Auto-generated description in next-gen materials project website
|
|
4
|
189
|
November 24, 2022
|
|
I want to give rotational energy to a molecule
|
|
2
|
43
|
November 22, 2022
|
|
Question about region in Lammps
|
|
1
|
28
|
November 21, 2022
|
|
Get data from the Catalysis Explorer
|
|
2
|
34
|
November 17, 2022
|
|
Problems reducing the size of the simulation box
|
|
1
|
45
|
November 17, 2022
|
|
Save the SummaryDoc as a json File
|
|
1
|
25
|
November 14, 2022
|
|
Momentum matrix elements
|
|
2
|
39
|
November 14, 2022
|
|
Compute mds/chunk and compute msd commands don't get the same result when chunk = 1
|
|
8
|
68
|
November 14, 2022
|
|
How to relate chemical potential difference to Gibbs free energy with icet?
|
|
3
|
42
|
November 12, 2022
|
|
Plotting phonon band structure of orthorhombic crystal
|
|
2
|
42
|
November 11, 2022
|
|
Ionization in LAMMPS -
|
|
6
|
68
|
November 8, 2022
|
|
How to use the vcsgc plugin in the windows environment (lammps)
|
|
6
|
51
|
November 6, 2022
|
|
Adding thermalized supercell to running simulation
|
|
3
|
52
|
November 4, 2022
|
|
Implemeting SciPY from pymatgen output
|
|
2
|
270
|
November 3, 2022
|
|
Zero doping calculation in amset
|
|
5
|
42
|
November 3, 2022
|
|
The number of k-points in the interpolated band structure
|
|
0
|
34
|
November 2, 2022
|
|
Error reading item ISPIN from file incar, IERR=5
|
|
0
|
63
|
November 2, 2022
|
|
Invoke second pair_style every N timesteps
|
|
6
|
36
|
October 31, 2022
|
|
Gas Hydrate Melting point
|
|
2
|
65
|
October 31, 2022
|
|
Running Gulp Examples(Example1)
|
|
1
|
49
|
October 30, 2022
|
|
Calculation of the Müller-Plathe lattice TC on systems governed by the MEAM potential in LAMMPS: problems?
|
|
1
|
72
|
October 28, 2022
|
|
MP-API Write CHGCAR file format
|
|
3
|
48
|
October 28, 2022
|
|
SOLVED:ERROR: Incorrect format in Atoms section of data file (src/atom.cpp:10 72))
|
|
8
|
79
|
October 27, 2022
|
|
[LAMMPS] Questions on NEB simulation
|
|
0
|
49
|
October 26, 2022
|
|
Getting unwrapped coordinates of each atom's position from PyLammps
|
|
5
|
75
|
October 25, 2022
|
|
Modify sw potential to add one extra variable in the 3-body interaction term
|
|
9
|
110
|
October 24, 2022
|
|
Neighbor command for kMC
|
|
4
|
54
|
October 21, 2022
|