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Hi MACE Developers, I am using VASP software for my computational materials simulations, and I am interested in converting the output files from VASP into the MACE XYZ format for creating training and testing datasets. I would like to know if there is an existing functionality in MACE that facilitates this conversion, or if I need to write custom scripts to achieve this. Any guidance or references to relevant documentation would be greatly appreciated. Thank you for your support. Best regards, |
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Replies: 2 comments 2 replies
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Hi @obaica, You would want to look at the ASE documentation for the VASP interface: https://wiki.fysik.dtu.dk/ase/ase/calculators/vasp.html. If you do not want to use this interface, then you will have to code your own script. |
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Independently of pymatgen, you can use ASE to read VASP output files. ASE can output Extended XYZ files which are then read by MACE. Make sure (and verify manually) that as you write those few lines of python using ASE, you get the "free energy" output from VASP as your "energy" that gets written to the XYZ file. Verify that your stresses get converted correctly in terms of units. MACE uses the default ASE units for stress. |
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Hi @obaica,
You would want to look at the ASE documentation for the VASP interface: https://wiki.fysik.dtu.dk/ase/ase/calculators/vasp.html. If you do not want to use this interface, then you will have to code your own script.