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.
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,