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New User with Helical System (Question about atom.calc for MD Simulation)
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1
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95
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July 22, 2024
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Variable cell for NEB
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3
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452
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July 11, 2024
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Ase.io.write() now frequently throws errors that it never did before
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2
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234
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July 2, 2024
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Problems Optimizing Geometry Using BFGS and Orca
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1
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111
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July 1, 2024
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EspressoProfile not working
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1
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425
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March 1, 2024
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Optimize structure using FIRE with pressure?
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1
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149
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June 20, 2024
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DMOL3 runs only with one CPU
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0
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143
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May 10, 2024
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Problem of building surface
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0
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137
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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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266
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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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229
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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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296
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April 25, 2024
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Parallelise MACE calculator
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2
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394
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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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160
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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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489
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April 17, 2024
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Keyerror in EspressoProfile
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3
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257
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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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168
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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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225
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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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306
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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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276
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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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674
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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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397
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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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203
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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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195
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March 11, 2024
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Linking ASE with VASP
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1
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261
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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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503
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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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467
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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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768
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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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303
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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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259
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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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599
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February 7, 2024
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