Loading ACE Potential in ASE
|
|
0
|
11
|
April 26, 2024
|
Problem with using VASP with ase to predict the properties of materials
|
|
1
|
22
|
April 25, 2024
|
Parallelise MACE calculator
|
|
2
|
44
|
April 24, 2024
|
Generating core/shell structure with different compositions
|
|
0
|
28
|
April 17, 2024
|
Core/shell structure construction in ASE
|
|
5
|
343
|
April 17, 2024
|
Keyerror in EspressoProfile
|
|
3
|
57
|
April 16, 2024
|
How to download the BiDB database
|
|
0
|
25
|
April 11, 2024
|
Converting a non orthorhombic fcc111 surface to an orthorhombic one
|
|
2
|
61
|
March 27, 2024
|
How to run NPAT ensemble with ase
|
|
2
|
130
|
March 21, 2024
|
Single point calculation without gradients
|
|
4
|
80
|
March 20, 2024
|
How can I convert Vasp OUTCAR file to extxyz with charge & virial for all frames?
|
|
1
|
133
|
March 20, 2024
|
Calculation of defect in bulk of a wafer model
|
|
3
|
250
|
March 19, 2024
|
Why there isn't a `3R` kind provided in the `ase.build.mx2`?
|
|
0
|
58
|
March 12, 2024
|
Units of get_vibrations().get_energies_and_modes()
|
|
1
|
74
|
March 11, 2024
|
Linking ASE with VASP
|
|
1
|
75
|
March 1, 2024
|
EspressoProfile not working
|
|
1
|
111
|
March 1, 2024
|
Seeking Help: Restarting Molecular Dynamics Simulations in ASE
|
|
0
|
171
|
February 19, 2024
|
Example script of using ase neb with vasp in parallel
|
|
2
|
217
|
February 19, 2024
|
ValueError: One or more NEB images share the same calculator. DFTB calculator
|
|
2
|
466
|
February 15, 2024
|
NEB in ASE with parallel images
|
|
0
|
78
|
February 15, 2024
|
No output of my first ase script
|
|
1
|
122
|
February 10, 2024
|
How to apply periodic boundary conditions in molecular dynamics
|
|
2
|
170
|
February 7, 2024
|
Is there undo button in ase gui?
|
|
0
|
64
|
February 2, 2024
|
ModuleNotFoundError: No module named ‘ase.mep’
|
|
5
|
415
|
January 29, 2024
|
How to make it faster to convert format with ASE?
|
|
2
|
96
|
January 11, 2024
|
How to model molecule surface interaction in ASE
|
|
0
|
112
|
December 29, 2023
|
POVRAY Visualisation Help
|
|
6
|
533
|
December 12, 2023
|
Why VASP calculation on ASE created slab cannot start?
|
|
1
|
489
|
December 7, 2023
|
Equation of State Fitting with ASE - How to get errors in fitted variables?
|
|
0
|
98
|
December 5, 2023
|
Need a help in how to create nanocomposite with material studio DFT
|
|
0
|
95
|
December 2, 2023
|