From 76fbece9eed7393aa55f5b3a58e4cced81d6af9c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 9 Aug 2024 09:14:54 -0400 Subject: [PATCH] clarification --- potentials/MoCoNiVFeAlCr_2nn.meam | 1 + potentials/library_2nn.meam | 1 + 2 files changed, 2 insertions(+) diff --git a/potentials/MoCoNiVFeAlCr_2nn.meam b/potentials/MoCoNiVFeAlCr_2nn.meam index 14d49404f9..708b7a07f0 100644 --- a/potentials/MoCoNiVFeAlCr_2nn.meam +++ b/potentials/MoCoNiVFeAlCr_2nn.meam @@ -1,4 +1,5 @@ # 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 ... rc = 4.8 delr = 0.1 augt1 = 0 diff --git a/potentials/library_2nn.meam b/potentials/library_2nn.meam index a120a2f4ca..4923362953 100644 --- a/potentials/library_2nn.meam +++ b/potentials/library_2nn.meam @@ -1,4 +1,5 @@ # 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 ... # elt lat z ielement atwt # alpha b0 b1 b2 b3 alat esub asub # t0 t1 t2 t3 rozero ibar