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DMOL3 runs only with one CPU
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0
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25
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May 10, 2024
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Problem of building surface
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0
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32
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May 9, 2024
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Error when invoking FHI-aims
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2
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58
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May 7, 2024
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Loading ACE Potential in ASE
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1
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59
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May 7, 2024
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Problem with using VASP with ase to predict the properties of materials
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1
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51
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April 25, 2024
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Parallelise MACE calculator
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2
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79
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April 24, 2024
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Generating core/shell structure with different compositions
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0
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50
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April 17, 2024
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Core/shell structure construction in ASE
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5
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367
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April 17, 2024
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Keyerror in EspressoProfile
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3
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90
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April 16, 2024
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How to download the BiDB database
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0
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48
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April 11, 2024
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Converting a non orthorhombic fcc111 surface to an orthorhombic one
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2
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82
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March 27, 2024
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How to run NPAT ensemble with ase
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2
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152
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March 21, 2024
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Single point calculation without gradients
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4
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111
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March 20, 2024
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How can I convert Vasp OUTCAR file to extxyz with charge & virial for all frames?
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1
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194
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March 20, 2024
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Calculation of defect in bulk of a wafer model
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3
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269
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March 19, 2024
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Why there isn't a `3R` kind provided in the `ase.build.mx2`?
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0
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86
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March 12, 2024
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Units of get_vibrations().get_energies_and_modes()
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1
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93
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March 11, 2024
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Linking ASE with VASP
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1
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104
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March 1, 2024
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EspressoProfile not working
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1
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159
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March 1, 2024
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Seeking Help: Restarting Molecular Dynamics Simulations in ASE
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0
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201
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February 19, 2024
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Example script of using ase neb with vasp in parallel
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2
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243
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February 19, 2024
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ValueError: One or more NEB images share the same calculator. DFTB calculator
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2
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507
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February 15, 2024
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NEB in ASE with parallel images
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0
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111
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February 15, 2024
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No output of my first ase script
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1
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136
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February 10, 2024
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How to apply periodic boundary conditions in molecular dynamics
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2
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219
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February 7, 2024
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Is there undo button in ase gui?
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0
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89
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February 2, 2024
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ModuleNotFoundError: No module named ‘ase.mep’
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5
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472
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January 29, 2024
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How to make it faster to convert format with ASE?
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2
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130
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January 11, 2024
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How to model molecule surface interaction in ASE
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0
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134
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December 29, 2023
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POVRAY Visualisation Help
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6
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604
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December 12, 2023
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