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Discussion: Workflow and data provenance for atomistic simulations
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5
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238
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October 25, 2022
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Errors in ase test
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3
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269
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May 8, 2023
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BFGS optimization with LAMMPS using multiprocessors
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1
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144
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January 13, 2023
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ASE: how to check binding among atoms
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1
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149
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January 13, 2023
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ASE convesion of Trajectory file to XDATCAR
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1
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660
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January 4, 2023
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Lost atom with LAMMPS calculator
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4
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227
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January 4, 2023
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Featurize the formula to molecular weight？
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0
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73
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December 29, 2022
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Restarting NEB calculations from last positions
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0
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95
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December 13, 2022
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Implemeting SciPY from pymatgen output
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2
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372
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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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618
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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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206
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May 13, 2022
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Errors in ASE
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0
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252
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April 27, 2022
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Width in DOS
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1
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248
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April 11, 2022
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GPAW atoms limit
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1
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199
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February 21, 2022
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What is the velocity unit for atoms object?
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2
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673
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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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187
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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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467
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November 23, 2021
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How to run .traj file inside python?
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2
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278
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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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332
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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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313
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September 16, 2021
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Python Package and guide on integrating Fireworks, ASE and VASP. What does your cloud architecture look like?
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3
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462
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August 22, 2021
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Cell size on adsorption calculations
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2
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329
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August 7, 2021
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Creating oriented structure in pymatgen
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0
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324
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July 23, 2021
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Kim calculator problem
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1
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319
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July 13, 2021
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Error during tests ase tests
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1
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627
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June 26, 2021
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Alternative to get_cell() ase method for pymatgen
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1
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230
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May 9, 2021
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