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Issues with ASE-GUI with MacOS in dark mode
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5
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69
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October 20, 2024
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Different surface structures from pymatgen and ASE
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0
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103
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October 13, 2024
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Generating core/shell structure with different compositions
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0
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164
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April 17, 2024
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Hybridization and DOSFeaturizer of Matminer for an ASE database (C2DB)
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0
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175
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March 15, 2024
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How to apply periodic boundary conditions in molecular dynamics
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2
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694
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February 7, 2024
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ModuleNotFoundError: No module named ‘ase.mep’
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5
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684
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January 29, 2024
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Loading XRD file with .str format
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0
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266
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October 31, 2023
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How to write multiple Atoms objects to a traj format file?
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2
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830
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September 16, 2023
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Calculation of vibration frequencies and modes
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5
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783
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September 6, 2023
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ASE file formats that support MAGMOM values for atoms
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1
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332
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July 24, 2023
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Errors in ase test
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4
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754
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July 20, 2023
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Discussion: Workflow and data provenance for atomistic simulations
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5
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859
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October 25, 2022
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BFGS optimization with LAMMPS using multiprocessors
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1
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633
|
January 13, 2023
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ASE: how to check binding among atoms
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1
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417
|
January 13, 2023
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ASE convesion of Trajectory file to XDATCAR
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1
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1662
|
January 4, 2023
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Lost atom with LAMMPS calculator
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4
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774
|
January 4, 2023
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Featurize the formula to molecular weight？
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0
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295
|
December 29, 2022
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Restarting NEB calculations from last positions
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0
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394
|
December 13, 2022
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Implemeting SciPY from pymatgen output
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2
|
656
|
November 3, 2022
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ModuleNotFoundError: No module named 'ase.build'; 'ase' is not a package
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2
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1682
|
October 17, 2022
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Having issue to run ASE's LAMMPSlib on a cluster (CentOS)
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7
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647
|
May 13, 2022
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Errors in ASE
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0
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516
|
April 27, 2022
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Width in DOS
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1
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477
|
April 11, 2022
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GPAW atoms limit
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1
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420
|
February 21, 2022
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What is the velocity unit for atoms object?
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2
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1607
|
January 11, 2022
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What is the principle of generating INCAR tags in ASE?
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0
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346
|
January 5, 2022
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OpenKim Model Drivers to utilize Neural Network Potentials in ASE
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7
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739
|
November 23, 2021
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How to run .traj file inside python?
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2
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462
|
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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669
|
September 16, 2021
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The meaning of force call in BFGSLinearsearch method
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2
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551
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September 16, 2021
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