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Merge pull request #61 from pyiron/mtp_template_update
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update mtp potential templates
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@jan-janssen
jan-janssen authored Sep 15, 2023
2 parents c55766b + de56e2a commit c2dbad7
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Showing 14 changed files with 36 additions and 91 deletions.
2 changes: 1 addition & 1 deletion .github/workflows/deploy.yml
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Expand Up @@ -9,7 +9,7 @@ jobs:
name: Linux
runs-on: ubuntu-latest
env:
RELEASEVER: "0.0.22"
RELEASEVER: "0.0.23"
SPHINXDFT_DATA_VER: "0.0.1"
SPHINXDFT_DATA_BUILD: "0"
GPAW_DATA_VER: "0.9.20000"
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2 changes: 1 addition & 1 deletion .github/workflows/test.yml
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Expand Up @@ -9,7 +9,7 @@ jobs:
name: Linux
runs-on: ubuntu-latest
env:
RELEASEVER: "0.0.22"
RELEASEVER: "0.0.23"
SPHINXDFT_DATA_VER: "0.0.1"
SPHINXDFT_DATA_BUILD: "0"
GPAW_DATA_VER: "0.9.20000"
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17 changes: 17 additions & 0 deletions mlip/potentials/templates/06.almtp
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@@ -0,0 +1,17 @@
MTP
version = 1.1.0
potential_name = MTP1m
species_count = 1
potential_tag =
radial_basis_type = RBChebyshev
min_dist = 2
max_dist = 5
radial_basis_size = 8
radial_funcs_count = 2
alpha_moments_count = 8
alpha_index_basic_count = 5
alpha_index_basic = {{0, 0, 0, 0}, {0, 1, 0, 0}, {0, 0, 1, 0}, {0, 0, 0, 1}, {1, 0, 0, 0}}
alpha_index_times_count = 5
alpha_index_times = {{0, 0, 1, 5}, {1, 1, 1, 6}, {2, 2, 1, 6}, {3, 3, 1, 6}, {0, 5, 1, 7}}
alpha_scalar_moments = 5
alpha_moment_mapping = {0, 4, 5, 6, 7}
6 changes: 1 addition & 5 deletions mlip/potentials/templates/08g.mtp → mlip/potentials/templates/08.almtp
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@@ -1,17 +1,13 @@
MTP
version = 1.1.0
potential_name = MTP1m
species_count = 3
species_count = 1
potential_tag =
radial_basis_type = RBChebyshev
min_dist = 2
max_dist = 5
radial_basis_size = 8
radial_funcs_count = 2
radial_coeffs
0-0
{1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00}
{0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00}
alpha_moments_count = 18
alpha_index_basic_count = 11
alpha_index_basic = {{0, 0, 0, 0}, {0, 1, 0, 0}, {0, 0, 1, 0}, {0, 0, 0, 1}, {0, 2, 0, 0}, {0, 1, 1, 0}, {0, 1, 0, 1}, {0, 0, 2, 0}, {0, 0, 1, 1}, {0, 0, 0, 2}, {1, 0, 0, 0}}
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7 changes: 1 addition & 6 deletions mlip/potentials/templates/10g.mtp → mlip/potentials/templates/10.almtp
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@@ -1,18 +1,13 @@
MTP
version = 1.1.0
potential_name = MTP1m
species_count = 3
species_count = 1
potential_tag =
radial_basis_type = RBChebyshev
min_dist = 2
max_dist = 5
radial_basis_size = 8
radial_funcs_count = 3
radial_coeffs
0-0
{1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00}
{0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00}
{0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00}
alpha_moments_count = 41
alpha_index_basic_count = 25
alpha_index_basic = {{0, 0, 0, 0}, {0, 1, 0, 0}, {0, 0, 1, 0}, {0, 0, 0, 1}, {0, 2, 0, 0}, {0, 1, 1, 0}, {0, 1, 0, 1}, {0, 0, 2, 0}, {0, 0, 1, 1}, {0, 0, 0, 2}, {0, 3, 0, 0}, {0, 2, 1, 0}, {0, 2, 0, 1}, {0, 1, 2, 0}, {0, 1, 1, 1}, {0, 1, 0, 2}, {0, 0, 3, 0}, {0, 0, 2, 1}, {0, 0, 1, 2}, {0, 0, 0, 3}, {1, 0, 0, 0}, {1, 1, 0, 0}, {1, 0, 1, 0}, {1, 0, 0, 1}, {2, 0, 0, 0}}
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7 changes: 1 addition & 6 deletions mlip/potentials/templates/12g.mtp → mlip/potentials/templates/12.almtp
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Original file line number Diff line number Diff line change
@@ -1,18 +1,13 @@
MTP
version = 1.1.0
potential_name = MTP1m
species_count = 3
species_count = 1
potential_tag =
radial_basis_type = RBChebyshev
min_dist = 2
max_dist = 5
radial_basis_size = 8
radial_funcs_count = 3
radial_coeffs
0-0
{1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00}
{0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00}
{0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00}
alpha_moments_count = 84
alpha_index_basic_count = 46
alpha_index_basic = {{0, 0, 0, 0}, {0, 1, 0, 0}, {0, 0, 1, 0}, {0, 0, 0, 1}, {0, 2, 0, 0}, {0, 1, 1, 0}, {0, 1, 0, 1}, {0, 0, 2, 0}, {0, 0, 1, 1}, {0, 0, 0, 2}, {0, 3, 0, 0}, {0, 2, 1, 0}, {0, 2, 0, 1}, {0, 1, 2, 0}, {0, 1, 1, 1}, {0, 1, 0, 2}, {0, 0, 3, 0}, {0, 0, 2, 1}, {0, 0, 1, 2}, {0, 0, 0, 3}, {0, 4, 0, 0}, {0, 3, 1, 0}, {0, 3, 0, 1}, {0, 2, 2, 0}, {0, 2, 1, 1}, {0, 2, 0, 2}, {0, 1, 3, 0}, {0, 1, 2, 1}, {0, 1, 1, 2}, {0, 1, 0, 3}, {0, 0, 4, 0}, {0, 0, 3, 1}, {0, 0, 2, 2}, {0, 0, 1, 3}, {0, 0, 0, 4}, {1, 0, 0, 0}, {1, 1, 0, 0}, {1, 0, 1, 0}, {1, 0, 0, 1}, {1, 2, 0, 0}, {1, 1, 1, 0}, {1, 1, 0, 1}, {1, 0, 2, 0}, {1, 0, 1, 1}, {1, 0, 0, 2}, {2, 0, 0, 0}}
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8 changes: 1 addition & 7 deletions mlip/potentials/templates/14g.mtp → mlip/potentials/templates/14.almtp
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@@ -1,19 +1,13 @@
MTP
version = 1.1.0
potential_name = MTP1m
species_count = 3
species_count = 1
potential_tag =
radial_basis_type = RBChebyshev
min_dist = 2
max_dist = 5
radial_basis_size = 8
radial_funcs_count = 4
radial_coeffs
0-0
{1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00}
{0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00}
{0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00}
{0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00}
alpha_moments_count = 174
alpha_index_basic_count = 81
alpha_index_basic = {{0, 0, 0, 0}, {0, 1, 0, 0}, {0, 0, 1, 0}, {0, 0, 0, 1}, {0, 2, 0, 0}, {0, 1, 1, 0}, {0, 1, 0, 1}, {0, 0, 2, 0}, {0, 0, 1, 1}, {0, 0, 0, 2}, {0, 3, 0, 0}, {0, 2, 1, 0}, {0, 2, 0, 1}, {0, 1, 2, 0}, {0, 1, 1, 1}, {0, 1, 0, 2}, {0, 0, 3, 0}, {0, 0, 2, 1}, {0, 0, 1, 2}, {0, 0, 0, 3}, {0, 4, 0, 0}, {0, 3, 1, 0}, {0, 3, 0, 1}, {0, 2, 2, 0}, {0, 2, 1, 1}, {0, 2, 0, 2}, {0, 1, 3, 0}, {0, 1, 2, 1}, {0, 1, 1, 2}, {0, 1, 0, 3}, {0, 0, 4, 0}, {0, 0, 3, 1}, {0, 0, 2, 2}, {0, 0, 1, 3}, {0, 0, 0, 4}, {0, 5, 0, 0}, {0, 4, 1, 0}, {0, 4, 0, 1}, {0, 3, 2, 0}, {0, 3, 1, 1}, {0, 3, 0, 2}, {0, 2, 3, 0}, {0, 2, 2, 1}, {0, 2, 1, 2}, {0, 2, 0, 3}, {0, 1, 4, 0}, {0, 1, 3, 1}, {0, 1, 2, 2}, {0, 1, 1, 3}, {0, 1, 0, 4}, {0, 0, 5, 0}, {0, 0, 4, 1}, {0, 0, 3, 2}, {0, 0, 2, 3}, {0, 0, 1, 4}, {0, 0, 0, 5}, {1, 0, 0, 0}, {1, 1, 0, 0}, {1, 0, 1, 0}, {1, 0, 0, 1}, {1, 2, 0, 0}, {1, 1, 1, 0}, {1, 1, 0, 1}, {1, 0, 2, 0}, {1, 0, 1, 1}, {1, 0, 0, 2}, {1, 3, 0, 0}, {1, 2, 1, 0}, {1, 2, 0, 1}, {1, 1, 2, 0}, {1, 1, 1, 1}, {1, 1, 0, 2}, {1, 0, 3, 0}, {1, 0, 2, 1}, {1, 0, 1, 2}, {1, 0, 0, 3}, {2, 0, 0, 0}, {2, 1, 0, 0}, {2, 0, 1, 0}, {2, 0, 0, 1}, {3, 0, 0, 0}}
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10 changes: 2 additions & 8 deletions mlip/potentials/templates/16g.mtp → mlip/potentials/templates/16.almtp
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Original file line number Diff line number Diff line change
@@ -1,20 +1,14 @@
MTP
version = 1.1.0
potential_name = MTP1m
species_count = 3
species_count = 1
potential_tag =
radial_basis_type = RBChebyshev
min_dist = 2
max_dist = 5
radial_basis_size = 8
radial_funcs_count = 4
radial_coeffs
0-0
{1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00}
{0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00}
{0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00}
{0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00}
alpha_moments_count = 350
alpha_moments_count = 350
alpha_index_basic_count = 130
alpha_index_basic = {{0, 0, 0, 0}, {0, 1, 0, 0}, {0, 0, 1, 0}, {0, 0, 0, 1}, {0, 2, 0, 0}, {0, 1, 1, 0}, {0, 1, 0, 1}, {0, 0, 2, 0}, {0, 0, 1, 1}, {0, 0, 0, 2}, {0, 3, 0, 0}, {0, 2, 1, 0}, {0, 2, 0, 1}, {0, 1, 2, 0}, {0, 1, 1, 1}, {0, 1, 0, 2}, {0, 0, 3, 0}, {0, 0, 2, 1}, {0, 0, 1, 2}, {0, 0, 0, 3}, {0, 4, 0, 0}, {0, 3, 1, 0}, {0, 3, 0, 1}, {0, 2, 2, 0}, {0, 2, 1, 1}, {0, 2, 0, 2}, {0, 1, 3, 0}, {0, 1, 2, 1}, {0, 1, 1, 2}, {0, 1, 0, 3}, {0, 0, 4, 0}, {0, 0, 3, 1}, {0, 0, 2, 2}, {0, 0, 1, 3}, {0, 0, 0, 4}, {0, 5, 0, 0}, {0, 4, 1, 0}, {0, 4, 0, 1}, {0, 3, 2, 0}, {0, 3, 1, 1}, {0, 3, 0, 2}, {0, 2, 3, 0}, {0, 2, 2, 1}, {0, 2, 1, 2}, {0, 2, 0, 3}, {0, 1, 4, 0}, {0, 1, 3, 1}, {0, 1, 2, 2}, {0, 1, 1, 3}, {0, 1, 0, 4}, {0, 0, 5, 0}, {0, 0, 4, 1}, {0, 0, 3, 2}, {0, 0, 2, 3}, {0, 0, 1, 4}, {0, 0, 0, 5}, {0, 6, 0, 0}, {0, 5, 1, 0}, {0, 5, 0, 1}, {0, 4, 2, 0}, {0, 4, 1, 1}, {0, 4, 0, 2}, {0, 3, 3, 0}, {0, 3, 2, 1}, {0, 3, 1, 2}, {0, 3, 0, 3}, {0, 2, 4, 0}, {0, 2, 3, 1}, {0, 2, 2, 2}, {0, 2, 1, 3}, {0, 2, 0, 4}, {0, 1, 5, 0}, {0, 1, 4, 1}, {0, 1, 3, 2}, {0, 1, 2, 3}, {0, 1, 1, 4}, {0, 1, 0, 5}, {0, 0, 6, 0}, {0, 0, 5, 1}, {0, 0, 4, 2}, {0, 0, 3, 3}, {0, 0, 2, 4}, {0, 0, 1, 5}, {0, 0, 0, 6}, {1, 0, 0, 0}, {1, 1, 0, 0}, {1, 0, 1, 0}, {1, 0, 0, 1}, {1, 2, 0, 0}, {1, 1, 1, 0}, {1, 1, 0, 1}, {1, 0, 2, 0}, {1, 0, 1, 1}, {1, 0, 0, 2}, {1, 3, 0, 0}, {1, 2, 1, 0}, {1, 2, 0, 1}, {1, 1, 2, 0}, {1, 1, 1, 1}, {1, 1, 0, 2}, {1, 0, 3, 0}, {1, 0, 2, 1}, {1, 0, 1, 2}, {1, 0, 0, 3}, {1, 4, 0, 0}, {1, 3, 1, 0}, {1, 3, 0, 1}, {1, 2, 2, 0}, {1, 2, 1, 1}, {1, 2, 0, 2}, {1, 1, 3, 0}, {1, 1, 2, 1}, {1, 1, 1, 2}, {1, 1, 0, 3}, {1, 0, 4, 0}, {1, 0, 3, 1}, {1, 0, 2, 2}, {1, 0, 1, 3}, {1, 0, 0, 4}, {2, 0, 0, 0}, {2, 1, 0, 0}, {2, 0, 1, 0}, {2, 0, 0, 1}, {2, 2, 0, 0}, {2, 1, 1, 0}, {2, 1, 0, 1}, {2, 0, 2, 0}, {2, 0, 1, 1}, {2, 0, 0, 2}, {3, 0, 0, 0}}
alpha_index_times_count = 969
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9 changes: 1 addition & 8 deletions mlip/potentials/templates/18g.mtp → mlip/potentials/templates/18.almtp
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Original file line number Diff line number Diff line change
@@ -1,20 +1,13 @@
MTP
version = 1.1.0
potential_name = MTP1m
species_count = 3
species_count = 1
potential_tag =
radial_basis_type = RBChebyshev
min_dist = 2
max_dist = 5
radial_basis_size = 8
radial_funcs_count = 5
radial_coeffs
0-0
{1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00}
{0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00}
{0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00}
{0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00}
{0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00}
alpha_moments_count = 718
alpha_index_basic_count = 201
alpha_index_basic = {{0, 0, 0, 0}, {0, 1, 0, 0}, {0, 0, 1, 0}, {0, 0, 0, 1}, {0, 2, 0, 0}, {0, 1, 1, 0}, {0, 1, 0, 1}, {0, 0, 2, 0}, {0, 0, 1, 1}, {0, 0, 0, 2}, {0, 3, 0, 0}, {0, 2, 1, 0}, {0, 2, 0, 1}, {0, 1, 2, 0}, {0, 1, 1, 1}, {0, 1, 0, 2}, {0, 0, 3, 0}, {0, 0, 2, 1}, {0, 0, 1, 2}, {0, 0, 0, 3}, {0, 4, 0, 0}, {0, 3, 1, 0}, {0, 3, 0, 1}, {0, 2, 2, 0}, {0, 2, 1, 1}, {0, 2, 0, 2}, {0, 1, 3, 0}, {0, 1, 2, 1}, {0, 1, 1, 2}, {0, 1, 0, 3}, {0, 0, 4, 0}, {0, 0, 3, 1}, {0, 0, 2, 2}, {0, 0, 1, 3}, {0, 0, 0, 4}, {0, 5, 0, 0}, {0, 4, 1, 0}, {0, 4, 0, 1}, {0, 3, 2, 0}, {0, 3, 1, 1}, {0, 3, 0, 2}, {0, 2, 3, 0}, {0, 2, 2, 1}, {0, 2, 1, 2}, {0, 2, 0, 3}, {0, 1, 4, 0}, {0, 1, 3, 1}, {0, 1, 2, 2}, {0, 1, 1, 3}, {0, 1, 0, 4}, {0, 0, 5, 0}, {0, 0, 4, 1}, {0, 0, 3, 2}, {0, 0, 2, 3}, {0, 0, 1, 4}, {0, 0, 0, 5}, {0, 6, 0, 0}, {0, 5, 1, 0}, {0, 5, 0, 1}, {0, 4, 2, 0}, {0, 4, 1, 1}, {0, 4, 0, 2}, {0, 3, 3, 0}, {0, 3, 2, 1}, {0, 3, 1, 2}, {0, 3, 0, 3}, {0, 2, 4, 0}, {0, 2, 3, 1}, {0, 2, 2, 2}, {0, 2, 1, 3}, {0, 2, 0, 4}, {0, 1, 5, 0}, {0, 1, 4, 1}, {0, 1, 3, 2}, {0, 1, 2, 3}, {0, 1, 1, 4}, {0, 1, 0, 5}, {0, 0, 6, 0}, {0, 0, 5, 1}, {0, 0, 4, 2}, {0, 0, 3, 3}, {0, 0, 2, 4}, {0, 0, 1, 5}, {0, 0, 0, 6}, {0, 7, 0, 0}, {0, 6, 1, 0}, {0, 6, 0, 1}, {0, 5, 2, 0}, {0, 5, 1, 1}, {0, 5, 0, 2}, {0, 4, 3, 0}, {0, 4, 2, 1}, {0, 4, 1, 2}, {0, 4, 0, 3}, {0, 3, 4, 0}, {0, 3, 3, 1}, {0, 3, 2, 2}, {0, 3, 1, 3}, {0, 3, 0, 4}, {0, 2, 5, 0}, {0, 2, 4, 1}, {0, 2, 3, 2}, {0, 2, 2, 3}, {0, 2, 1, 4}, {0, 2, 0, 5}, {0, 1, 6, 0}, {0, 1, 5, 1}, {0, 1, 4, 2}, {0, 1, 3, 3}, {0, 1, 2, 4}, {0, 1, 1, 5}, {0, 1, 0, 6}, {0, 0, 7, 0}, {0, 0, 6, 1}, {0, 0, 5, 2}, {0, 0, 4, 3}, {0, 0, 3, 4}, {0, 0, 2, 5}, {0, 0, 1, 6}, {0, 0, 0, 7}, {1, 0, 0, 0}, {1, 1, 0, 0}, {1, 0, 1, 0}, {1, 0, 0, 1}, {1, 2, 0, 0}, {1, 1, 1, 0}, {1, 1, 0, 1}, {1, 0, 2, 0}, {1, 0, 1, 1}, {1, 0, 0, 2}, {1, 3, 0, 0}, {1, 2, 1, 0}, {1, 2, 0, 1}, {1, 1, 2, 0}, {1, 1, 1, 1}, {1, 1, 0, 2}, {1, 0, 3, 0}, {1, 0, 2, 1}, {1, 0, 1, 2}, {1, 0, 0, 3}, {1, 4, 0, 0}, {1, 3, 1, 0}, {1, 3, 0, 1}, {1, 2, 2, 0}, {1, 2, 1, 1}, {1, 2, 0, 2}, {1, 1, 3, 0}, {1, 1, 2, 1}, {1, 1, 1, 2}, {1, 1, 0, 3}, {1, 0, 4, 0}, {1, 0, 3, 1}, {1, 0, 2, 2}, {1, 0, 1, 3}, {1, 0, 0, 4}, {1, 5, 0, 0}, {1, 4, 1, 0}, {1, 4, 0, 1}, {1, 3, 2, 0}, {1, 3, 1, 1}, {1, 3, 0, 2}, {1, 2, 3, 0}, {1, 2, 2, 1}, {1, 2, 1, 2}, {1, 2, 0, 3}, {1, 1, 4, 0}, {1, 1, 3, 1}, {1, 1, 2, 2}, {1, 1, 1, 3}, {1, 1, 0, 4}, {1, 0, 5, 0}, {1, 0, 4, 1}, {1, 0, 3, 2}, {1, 0, 2, 3}, {1, 0, 1, 4}, {1, 0, 0, 5}, {2, 0, 0, 0}, {2, 1, 0, 0}, {2, 0, 1, 0}, {2, 0, 0, 1}, {2, 2, 0, 0}, {2, 1, 1, 0}, {2, 1, 0, 1}, {2, 0, 2, 0}, {2, 0, 1, 1}, {2, 0, 0, 2}, {2, 3, 0, 0}, {2, 2, 1, 0}, {2, 2, 0, 1}, {2, 1, 2, 0}, {2, 1, 1, 1}, {2, 1, 0, 2}, {2, 0, 3, 0}, {2, 0, 2, 1}, {2, 0, 1, 2}, {2, 0, 0, 3}, {3, 0, 0, 0}, {3, 1, 0, 0}, {3, 0, 1, 0}, {3, 0, 0, 1}, {4, 0, 0, 0}}
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11 changes: 2 additions & 9 deletions mlip/potentials/templates/20g.mtp → mlip/potentials/templates/20.almtp
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Original file line number Diff line number Diff line change
@@ -1,21 +1,14 @@
MTP
version = 1.1.0
potential_name = MTP1m
species_count = 3
species_count = 1
potential_tag =
radial_basis_type = RBChebyshev
min_dist = 2
max_dist = 5
radial_basis_size = 8
radial_funcs_count = 5
radial_coeffs
0-0
{1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00}
{0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00}
{0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00}
{0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00}
{0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00}
alpha_moments_count = 1352
alpha_moments_count = 1352
alpha_index_basic_count = 295
alpha_index_basic = {{0, 0, 0, 0}, {0, 1, 0, 0}, {0, 0, 1, 0}, {0, 0, 0, 1}, {0, 2, 0, 0}, {0, 1, 1, 0}, {0, 1, 0, 1}, {0, 0, 2, 0}, {0, 0, 1, 1}, {0, 0, 0, 2}, {0, 3, 0, 0}, {0, 2, 1, 0}, {0, 2, 0, 1}, {0, 1, 2, 0}, {0, 1, 1, 1}, {0, 1, 0, 2}, {0, 0, 3, 0}, {0, 0, 2, 1}, {0, 0, 1, 2}, {0, 0, 0, 3}, {0, 4, 0, 0}, {0, 3, 1, 0}, {0, 3, 0, 1}, {0, 2, 2, 0}, {0, 2, 1, 1}, {0, 2, 0, 2}, {0, 1, 3, 0}, {0, 1, 2, 1}, {0, 1, 1, 2}, {0, 1, 0, 3}, {0, 0, 4, 0}, {0, 0, 3, 1}, {0, 0, 2, 2}, {0, 0, 1, 3}, {0, 0, 0, 4}, {0, 5, 0, 0}, {0, 4, 1, 0}, {0, 4, 0, 1}, {0, 3, 2, 0}, {0, 3, 1, 1}, {0, 3, 0, 2}, {0, 2, 3, 0}, {0, 2, 2, 1}, {0, 2, 1, 2}, {0, 2, 0, 3}, {0, 1, 4, 0}, {0, 1, 3, 1}, {0, 1, 2, 2}, {0, 1, 1, 3}, {0, 1, 0, 4}, {0, 0, 5, 0}, {0, 0, 4, 1}, {0, 0, 3, 2}, {0, 0, 2, 3}, {0, 0, 1, 4}, {0, 0, 0, 5}, {0, 6, 0, 0}, {0, 5, 1, 0}, {0, 5, 0, 1}, {0, 4, 2, 0}, {0, 4, 1, 1}, {0, 4, 0, 2}, {0, 3, 3, 0}, {0, 3, 2, 1}, {0, 3, 1, 2}, {0, 3, 0, 3}, {0, 2, 4, 0}, {0, 2, 3, 1}, {0, 2, 2, 2}, {0, 2, 1, 3}, {0, 2, 0, 4}, {0, 1, 5, 0}, {0, 1, 4, 1}, {0, 1, 3, 2}, {0, 1, 2, 3}, {0, 1, 1, 4}, {0, 1, 0, 5}, {0, 0, 6, 0}, {0, 0, 5, 1}, {0, 0, 4, 2}, {0, 0, 3, 3}, {0, 0, 2, 4}, {0, 0, 1, 5}, {0, 0, 0, 6}, {0, 7, 0, 0}, {0, 6, 1, 0}, {0, 6, 0, 1}, {0, 5, 2, 0}, {0, 5, 1, 1}, {0, 5, 0, 2}, {0, 4, 3, 0}, {0, 4, 2, 1}, {0, 4, 1, 2}, {0, 4, 0, 3}, {0, 3, 4, 0}, {0, 3, 3, 1}, {0, 3, 2, 2}, {0, 3, 1, 3}, {0, 3, 0, 4}, {0, 2, 5, 0}, {0, 2, 4, 1}, {0, 2, 3, 2}, {0, 2, 2, 3}, {0, 2, 1, 4}, {0, 2, 0, 5}, {0, 1, 6, 0}, {0, 1, 5, 1}, {0, 1, 4, 2}, {0, 1, 3, 3}, {0, 1, 2, 4}, {0, 1, 1, 5}, {0, 1, 0, 6}, {0, 0, 7, 0}, {0, 0, 6, 1}, {0, 0, 5, 2}, {0, 0, 4, 3}, {0, 0, 3, 4}, {0, 0, 2, 5}, {0, 0, 1, 6}, {0, 0, 0, 7}, {0, 8, 0, 0}, {0, 7, 1, 0}, {0, 7, 0, 1}, {0, 6, 2, 0}, {0, 6, 1, 1}, {0, 6, 0, 2}, {0, 5, 3, 0}, {0, 5, 2, 1}, {0, 5, 1, 2}, {0, 5, 0, 3}, {0, 4, 4, 0}, {0, 4, 3, 1}, {0, 4, 2, 2}, {0, 4, 1, 3}, {0, 4, 0, 4}, {0, 3, 5, 0}, {0, 3, 4, 1}, {0, 3, 3, 2}, {0, 3, 2, 3}, {0, 3, 1, 4}, {0, 3, 0, 5}, {0, 2, 6, 0}, {0, 2, 5, 1}, {0, 2, 4, 2}, {0, 2, 3, 3}, {0, 2, 2, 4}, {0, 2, 1, 5}, {0, 2, 0, 6}, {0, 1, 7, 0}, {0, 1, 6, 1}, {0, 1, 5, 2}, {0, 1, 4, 3}, {0, 1, 3, 4}, {0, 1, 2, 5}, {0, 1, 1, 6}, {0, 1, 0, 7}, {0, 0, 8, 0}, {0, 0, 7, 1}, {0, 0, 6, 2}, {0, 0, 5, 3}, {0, 0, 4, 4}, {0, 0, 3, 5}, {0, 0, 2, 6}, {0, 0, 1, 7}, {0, 0, 0, 8}, {1, 0, 0, 0}, {1, 1, 0, 0}, {1, 0, 1, 0}, {1, 0, 0, 1}, {1, 2, 0, 0}, {1, 1, 1, 0}, {1, 1, 0, 1}, {1, 0, 2, 0}, {1, 0, 1, 1}, {1, 0, 0, 2}, {1, 3, 0, 0}, {1, 2, 1, 0}, {1, 2, 0, 1}, {1, 1, 2, 0}, {1, 1, 1, 1}, {1, 1, 0, 2}, {1, 0, 3, 0}, {1, 0, 2, 1}, {1, 0, 1, 2}, {1, 0, 0, 3}, {1, 4, 0, 0}, {1, 3, 1, 0}, {1, 3, 0, 1}, {1, 2, 2, 0}, {1, 2, 1, 1}, {1, 2, 0, 2}, {1, 1, 3, 0}, {1, 1, 2, 1}, {1, 1, 1, 2}, {1, 1, 0, 3}, {1, 0, 4, 0}, {1, 0, 3, 1}, {1, 0, 2, 2}, {1, 0, 1, 3}, {1, 0, 0, 4}, {1, 5, 0, 0}, {1, 4, 1, 0}, {1, 4, 0, 1}, {1, 3, 2, 0}, {1, 3, 1, 1}, {1, 3, 0, 2}, {1, 2, 3, 0}, {1, 2, 2, 1}, {1, 2, 1, 2}, {1, 2, 0, 3}, {1, 1, 4, 0}, {1, 1, 3, 1}, {1, 1, 2, 2}, {1, 1, 1, 3}, {1, 1, 0, 4}, {1, 0, 5, 0}, {1, 0, 4, 1}, {1, 0, 3, 2}, {1, 0, 2, 3}, {1, 0, 1, 4}, {1, 0, 0, 5}, {1, 6, 0, 0}, {1, 5, 1, 0}, {1, 5, 0, 1}, {1, 4, 2, 0}, {1, 4, 1, 1}, {1, 4, 0, 2}, {1, 3, 3, 0}, {1, 3, 2, 1}, {1, 3, 1, 2}, {1, 3, 0, 3}, {1, 2, 4, 0}, {1, 2, 3, 1}, {1, 2, 2, 2}, {1, 2, 1, 3}, {1, 2, 0, 4}, {1, 1, 5, 0}, {1, 1, 4, 1}, {1, 1, 3, 2}, {1, 1, 2, 3}, {1, 1, 1, 4}, {1, 1, 0, 5}, {1, 0, 6, 0}, {1, 0, 5, 1}, {1, 0, 4, 2}, {1, 0, 3, 3}, {1, 0, 2, 4}, {1, 0, 1, 5}, {1, 0, 0, 6}, {2, 0, 0, 0}, {2, 1, 0, 0}, {2, 0, 1, 0}, {2, 0, 0, 1}, {2, 2, 0, 0}, {2, 1, 1, 0}, {2, 1, 0, 1}, {2, 0, 2, 0}, {2, 0, 1, 1}, {2, 0, 0, 2}, {2, 3, 0, 0}, {2, 2, 1, 0}, {2, 2, 0, 1}, {2, 1, 2, 0}, {2, 1, 1, 1}, {2, 1, 0, 2}, {2, 0, 3, 0}, {2, 0, 2, 1}, {2, 0, 1, 2}, {2, 0, 0, 3}, {2, 4, 0, 0}, {2, 3, 1, 0}, {2, 3, 0, 1}, {2, 2, 2, 0}, {2, 2, 1, 1}, {2, 2, 0, 2}, {2, 1, 3, 0}, {2, 1, 2, 1}, {2, 1, 1, 2}, {2, 1, 0, 3}, {2, 0, 4, 0}, {2, 0, 3, 1}, {2, 0, 2, 2}, {2, 0, 1, 3}, {2, 0, 0, 4}, {3, 0, 0, 0}, {3, 1, 0, 0}, {3, 0, 1, 0}, {3, 0, 0, 1}, {3, 2, 0, 0}, {3, 1, 1, 0}, {3, 1, 0, 1}, {3, 0, 2, 0}, {3, 0, 1, 1}, {3, 0, 0, 2}, {4, 0, 0, 0}}
alpha_index_times_count = 6349
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