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C++ library like ASE
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2
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63
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November 26, 2021
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Quasi Newton optimisation
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1
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30
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November 13, 2021
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Suggestions for atoms.set_angle() method
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3
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81
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November 13, 2021
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How to change the chirality of an Atoms object in ase?
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2
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45
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November 3, 2021
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Directory tag in vasp calculator, ase.3.20.1
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1
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64
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October 30, 2021
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How to convert primitive cell to conventional cell?
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0
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38
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October 29, 2021
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Reading DFT input settings from older run?
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0
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38
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October 21, 2021
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How to run .traj file inside python?
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2
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83
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September 24, 2021
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How to set pomass for different elements in calc.set()?
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1
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40
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September 16, 2021
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The meaning of force call in BFGSLinearsearch method
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2
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68
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September 16, 2021
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Using a molecule not specified in g2 collection neither in Pubchem database
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1
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58
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September 15, 2021
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Build an orthogonal box in ASE?
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1
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68
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September 15, 2021
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How to retrieve the amount of vacuum in a unit cell?
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1
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88
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August 24, 2021
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OpenKIM Seeking Computational Researcher
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0
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47
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August 19, 2021
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Cell size on adsorption calculations
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2
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111
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August 7, 2021
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Is there a way to write ASE GUI image with charges?
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2
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98
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August 7, 2021
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ASE Linux
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1
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68
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August 5, 2021
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Kim calculator problem
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1
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145
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July 13, 2021
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Periodic Boundary Conditions
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1
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87
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June 28, 2021
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Error during tests ase tests
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1
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139
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June 26, 2021
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Phonon eigenvectors from ASE and GULP
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1
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213
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June 25, 2021
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How to have scale_atoms=True, but scale the atoms only in the xy plane?
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2
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118
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May 30, 2021
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What does the periodic option in build surface routines such as build.fcc111()?
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2
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73
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May 8, 2021
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Want to read massive lammps trajectory file
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2
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133
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May 4, 2021
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Add plot to ASE DB
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1
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119
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May 2, 2021
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SimpleQMMM does not make correct qmatoms
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0
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86
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April 7, 2021
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Unable to read atom symbols from lammps trajectory file
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1
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161
|
March 27, 2021
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Automatic Coverage with ASE-GUI/Pymatgen
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1
|
300
|
March 23, 2021
|
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Getting the atom coordinates in a bulk system
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4
|
153
|
March 23, 2021
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How to create *.json file of CASTEP
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2
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172
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March 15, 2021
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