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Merged
wanghan-iapcm merged 1 commit into from
Sep 30, 2023
Merged

docs: update DPRc examples to make it compressible #2874

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9 changes: 4 additions & 5 deletions doc/model/dprc.md
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Original file line number Diff line number Diff line change
Expand Up @@ -29,18 +29,17 @@ As described in the paper, the DPRc model only corrects $E_\text{QM}$ and $E_\te
"type": "hybrid",
"list" : [
{
"type": "se_e2_a",
"type": "se_a_ebd_v2",
"sel": [6, 11, 0, 6, 0, 1],
"rcut_smth": 1.00,
"rcut": 9.00,
"neuron": [12, 25, 50],
"exclude_types": [[2, 2], [2, 4], [4, 4], [0, 2], [0, 4], [1, 2], [1, 4], [3, 2], [3, 4], [5, 2], [5, 4]],
"axis_neuron": 12,
"set_davg_zero": true,
"_comment": " QM/QM interaction"
},
{
"type": "se_e2_a",
"type": "se_a_ebd_v2",
"sel": [6, 11, 100, 6, 50, 1],
"rcut_smth": 0.50,
"rcut": 6.00,
Expand All @@ -54,7 +53,7 @@ As described in the paper, the DPRc model only corrects $E_\text{QM}$ and $E_\te
}
```

{ref}`exclude_types <model/descriptor[se_e2_a]/exclude_types>` can be generated by the following Python script:
{ref}`exclude_types <model/descriptor[se_a_ebd_v2]/exclude_types>` can be generated by the following Python script:
```py
from itertools import combinations_with_replacement, product

Expand Down Expand Up @@ -86,7 +85,7 @@ Also, DPRc assumes MM atom energies ({ref}`atom_ener <model/fitting_net[ener]/at
}
```

Note that {ref}`atom_ener <model/fitting_net[ener]/atom_ener>` only works when {ref}`descriptor/set_davg_zero <model/descriptor[se_e2_a]/set_davg_zero>` is `true`.
Note that {ref}`atom_ener <model/fitting_net[ener]/atom_ener>` only works when {ref}`descriptor/set_davg_zero <model/descriptor[se_a_ebd_v2]/set_davg_zero>` of the QM/MM part is `true`.

## Run MD simulations

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2 changes: 1 addition & 1 deletion examples/dprc/generalized_force/input.json
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Expand Up @@ -19,7 +19,7 @@
"type": "hybrid",
"list": [
{
"type": "se_e2_a",
"type": "se_a_ebd_v2",
"sel": [
6,
1,
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2 changes: 1 addition & 1 deletion examples/dprc/normal/input.json
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Expand Up @@ -19,7 +19,7 @@
"type": "hybrid",
"list": [
{
"type": "se_e2_a",
"type": "se_a_ebd_v2",
"sel": [
6,
1,
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