add YAML files for MLIAP nn and quadratic snap model input

This commit is contained in:
Axel Kohlmeyer
2021-03-24 12:18:12 -04:00
parent 487c55edf0
commit 51946205ce
3 changed files with 316 additions and 0 deletions

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@ -0,0 +1,158 @@
---
lammps_version: 10 Mar 2021
date_generated: Wed Mar 24 12:18:23 202
epsilon: 5e-13
prerequisites: ! |
pair mliap
pair zbl
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: hybrid/overlay zbl 4.0 4.8 mliap model nn Ta06A.nn.mliap.model descriptor
sna Ta06A.mliap.descriptor
pair_coeff: ! |
1*8 1*8 zbl 73 73
* * mliap Ta Ta Ta Ta Ta Ta Ta Ta
extract: ! ""
natoms: 64
init_vdwl: -473.569864629026
init_coul: 0
init_stress: ! |2-
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init_forces: ! |2
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run_coul: 0
run_stress: ! |2-
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...

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@ -0,0 +1,158 @@
---
lammps_version: 10 Mar 2021
date_generated: Wed Mar 24 12:24:38 202
epsilon: 5e-13
prerequisites: ! |
pair mliap
pair zbl
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: hybrid/overlay zbl 4.0 4.8 mliap model quadratic W.quadratic.mliap.model
descriptor sna W.quadratic.mliap.descriptor
pair_coeff: ! |
1*8 1*8 zbl 74 74
* * mliap W W W W W W W W
extract: ! ""
natoms: 64
init_vdwl: 310.670038860846
init_coul: 0
init_stress: ! |2-
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init_forces: ! |2
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