|
A bug in write_espresso_in function
|
|
0
|
12
|
January 24, 2026
|
|
Ensemble or single seed for gold nanorod growth study
|
|
1
|
14
|
January 22, 2026
|
|
Issue with ASE's ORCA Output Parsing: Missing "CENTER OF MASS" Line Causes Dipole Moment Calculation Error
|
|
0
|
14
|
January 11, 2026
|
|
Use of ase convert from the command line
|
|
1
|
33
|
December 8, 2025
|
|
Units of ASE vib.H (Hessian) and vib.get_mode()
|
|
1
|
29
|
December 8, 2025
|
|
Doubt with phonon dispersion
|
|
6
|
80
|
October 30, 2025
|
|
Get dipole moment per unit cell in a supercell
|
|
0
|
28
|
October 27, 2025
|
|
applying biaxial strain in cubic system
|
|
1
|
38
|
October 3, 2025
|
|
How should I rattle an ASE Atoms object to improve convergence in DFTB+?
|
|
1
|
98
|
August 27, 2025
|
|
ASE@psi-k get-together
|
|
0
|
47
|
August 26, 2025
|
|
ASE website moved to https://ase-lib.org
|
|
0
|
36
|
August 8, 2025
|
|
How to build a MoS2 nanotube using ase?
|
|
1
|
46
|
August 4, 2025
|
|
Terminating a minimization based on condition
|
|
2
|
46
|
August 4, 2025
|
|
Issue reading POSCAR file
|
|
5
|
123
|
July 25, 2025
|
|
Combined dynamics module in ASE
|
|
4
|
52
|
July 16, 2025
|
|
Compute electrostatic energy of lattice by Ewald sumation?
|
|
4
|
112
|
July 16, 2025
|
|
Calculator wrapper for g-xTB
|
|
4
|
582
|
July 15, 2025
|
|
How does FixSymmetry command work?
|
|
1
|
63
|
July 15, 2025
|
|
ValueError: One or more NEB images share the same calculator. DFTB calculator
|
|
5
|
889
|
July 14, 2025
|
|
Permission Denied to read/write a .traj file in the tutorial
|
|
1
|
38
|
June 10, 2025
|
|
Overwriting ASE Calculator Results and Saving Results to a Trajectory File
|
|
3
|
691
|
May 10, 2025
|
|
Layer creation problem in ASE
|
|
4
|
106
|
April 29, 2025
|
|
ase.io.cif.read_cif error
|
|
0
|
44
|
April 14, 2025
|
|
Running classical MD simulation with ASE
|
|
0
|
45
|
April 13, 2025
|
|
Typo of Inhomogenous_NPTBerendsen
|
|
0
|
30
|
March 13, 2025
|
|
ASE read/write lammps-data
|
|
0
|
191
|
March 11, 2025
|
|
Parallelise MACE calculator
|
|
5
|
856
|
February 26, 2025
|
|
Minima Hopping with Vasp, error in MD initiation
|
|
1
|
125
|
February 19, 2025
|
|
Quantum Espresso command line in updated versions of ASE.
|
|
0
|
79
|
January 10, 2025
|
|
Imaginary rotational and translational modes
|
|
1
|
50
|
January 2, 2025
|