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clarification

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Axel Kohlmeyer
2024-08-09 09:14:54 -04:00
parent 28dc58a389
commit 76fbece9ee
2 changed files with 2 additions and 0 deletions
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potentials/MoCoNiVFeAlCr_2nn.meam
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# DATE: 2024-08-08 UNITS: metal CONTRIBUTOR: Axel Kohlmeyer, akohlmey@gmail.com CITATION: Wang, J., Kwon, H., Kim, H.S. et al. A neural network model for high entropy alloy design. npj Comput Mater 9, 60 (2023). https://doi.org/10.1038/s41524-023-01010-x # DATE: 2024-08-08 UNITS: metal CONTRIBUTOR: Axel Kohlmeyer, akohlmey@gmail.com CITATION: Wang, J., Kwon, H., Kim, H.S. et al. A neural network model for high entropy alloy design. npj Comput Mater 9, 60 (2023). https://doi.org/10.1038/s41524-023-01010-x
# Use with library_2nn.meam like this: pair_coeff * * library_2nn Mo Co Ni V Fe Al Cr MoCoNiVFeAlCr_2nn.meam <Element of atom type 1> <Element of atom type 2> ...
rc = 4.8 rc = 4.8
delr = 0.1 delr = 0.1
augt1 = 0 augt1 = 0

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potentials/library_2nn.meam
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# DATE: 2024-08-08 UNITS: metal CONTRIBUTOR: Axel Kohlmeyer, akohlmey@gmail.com CITATION: Wang, J., Kwon, H., Kim, H.S. et al. A neural network model for high entropy alloy design. npj Comput Mater 9, 60 (2023). https://doi.org/10.1038/s41524-023-01010-x # DATE: 2024-08-08 UNITS: metal CONTRIBUTOR: Axel Kohlmeyer, akohlmey@gmail.com CITATION: Wang, J., Kwon, H., Kim, H.S. et al. A neural network model for high entropy alloy design. npj Comput Mater 9, 60 (2023). https://doi.org/10.1038/s41524-023-01010-x
# Use with MoCoNiVFeAlCr_2nn.meam like this: pair_coeff * * library_2nn Mo Co Ni V Fe Al Cr MoCoNiVFeAlCr_2nn.meam <Element of atom type 1> <Element of atom type 2> ...
# elt lat z ielement atwt # elt lat z ielement atwt
# alpha b0 b1 b2 b3 alat esub asub # alpha b0 b1 b2 b3 alat esub asub
# t0 t1 t2 t3 rozero ibar # t0 t1 t2 t3 rozero ibar