|
Use of ase convert from the command line
|
|
0
|
3
|
November 21, 2025
|
|
Units of ASE vib.H (Hessian) and vib.get_mode()
|
|
0
|
5
|
November 21, 2025
|
|
Doubt with phonon dispersion
|
|
6
|
36
|
October 30, 2025
|
|
Get dipole moment per unit cell in a supercell
|
|
0
|
14
|
October 27, 2025
|
|
applying biaxial strain in cubic system
|
|
1
|
20
|
October 3, 2025
|
|
How should I rattle an ASE Atoms object to improve convergence in DFTB+?
|
|
1
|
53
|
August 27, 2025
|
|
ASE@psi-k get-together
|
|
0
|
35
|
August 26, 2025
|
|
ASE website moved to https://ase-lib.org
|
|
0
|
28
|
August 8, 2025
|
|
How to build a MoS2 nanotube using ase?
|
|
1
|
24
|
August 4, 2025
|
|
Terminating a minimization based on condition
|
|
2
|
28
|
August 4, 2025
|
|
Issue reading POSCAR file
|
|
5
|
91
|
July 25, 2025
|
|
Combined dynamics module in ASE
|
|
4
|
22
|
July 16, 2025
|
|
Compute electrostatic energy of lattice by Ewald sumation?
|
|
4
|
69
|
July 16, 2025
|
|
Calculator wrapper for g-xTB
|
|
4
|
389
|
July 15, 2025
|
|
How does FixSymmetry command work?
|
|
1
|
36
|
July 15, 2025
|
|
ValueError: One or more NEB images share the same calculator. DFTB calculator
|
|
5
|
867
|
July 14, 2025
|
|
Permission Denied to read/write a .traj file in the tutorial
|
|
1
|
19
|
June 10, 2025
|
|
Overwriting ASE Calculator Results and Saving Results to a Trajectory File
|
|
3
|
650
|
May 10, 2025
|
|
Layer creation problem in ASE
|
|
4
|
80
|
April 29, 2025
|
|
ase.io.cif.read_cif error
|
|
0
|
30
|
April 14, 2025
|
|
Running classical MD simulation with ASE
|
|
0
|
34
|
April 13, 2025
|
|
Typo of Inhomogenous_NPTBerendsen
|
|
0
|
22
|
March 13, 2025
|
|
ASE read/write lammps-data
|
|
0
|
160
|
March 11, 2025
|
|
Parallelise MACE calculator
|
|
5
|
779
|
February 26, 2025
|
|
Minima Hopping with Vasp, error in MD initiation
|
|
1
|
94
|
February 19, 2025
|
|
Quantum Espresso command line in updated versions of ASE.
|
|
0
|
61
|
January 10, 2025
|
|
Imaginary rotational and translational modes
|
|
1
|
37
|
January 2, 2025
|
|
Read extxyz in ase v. 3.23.0
|
|
5
|
477
|
December 18, 2024
|
|
Using Phonons.run after single-point calculation in Quantum Espresso - PropertyNotImplemented Error
|
|
3
|
103
|
December 11, 2024
|
|
ASE+ALAMODE for structure optimization
|
|
2
|
40
|
December 9, 2024
|