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Actinides #31

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merged 24 commits into from
Oct 20, 2023
Merged

Actinides #31

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2679045
added place holders for more reference systems in _load_cn() function
FreeSoulIG Sep 5, 2023
2e5668f
added CN values for all references of all actinides and Fr, Ra in _lo…
FreeSoulIG Sep 5, 2023
3c36563
debuged the _load_vdw_rad_d3 function (+1 for n_element calculation w…
FreeSoulIG Sep 6, 2023
9d471c9
modified the _vdw_rad_d3 array by adding all values related to actini…
FreeSoulIG Oct 16, 2023
bcbfacc
Deleted the old reference_c6.npy and added the new version of it. The…
FreeSoulIG Oct 16, 2023
e03118b
adjusted the shapes of "weights" in samples.py for all molecules to m…
FreeSoulIG Oct 16, 2023
eeed694
updated the n_element and n_reference values in test_model.py to matc…
FreeSoulIG Oct 16, 2023
8fdec6a
debugged the two prints statements for tests (in disp.py and model.py…
FreeSoulIG Oct 16, 2023
4b8e729
debugged the numerical inaccuracies in model.py print statement in test.
FreeSoulIG Oct 16, 2023
830c1af
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Oct 16, 2023
baa2a63
added new test molecule AmF3, its geometry and numbers to molecules.p…
FreeSoulIG Oct 17, 2023
e09c9e5
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Oct 17, 2023
3aa9abe
changed values of disp2 a disp3 for Amf3 reference structure
FreeSoulIG Oct 18, 2023
7eb473c
Merge branch 'actinides' of https://github.com/FreeSoulIG/tad-dftd3 i…
FreeSoulIG Oct 18, 2023
84d0ec2
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Oct 18, 2023
279d532
adjusted all dispersion tests to include new reference molecule AmF3
FreeSoulIG Oct 18, 2023
f808c40
Merge branch 'actinides' of https://github.com/FreeSoulIG/tad-dftd3 i…
FreeSoulIG Oct 18, 2023
1e6cec1
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Oct 18, 2023
d93d2be
debugged disp3 for reference calculation of AmF3
FreeSoulIG Oct 18, 2023
45ea92d
Merge branch 'actinides' of https://github.com/FreeSoulIG/tad-dftd3 i…
FreeSoulIG Oct 18, 2023
46eca17
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Oct 18, 2023
9046f70
debugged the test_full_single for AmF3
FreeSoulIG Oct 18, 2023
6ce68ef
Merge branch 'actinides' of https://github.com/FreeSoulIG/tad-dftd3 i…
FreeSoulIG Oct 18, 2023
086cd47
slightly modififed the dispersion test for AmF3.
FreeSoulIG Oct 20, 2023
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2,327 changes: 1,609 additions & 718 deletions src/tad_dftd3/data.py
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2 changes: 1 addition & 1 deletion src/tad_dftd3/disp.py
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Expand Up @@ -50,7 +50,7 @@
>>> energy = d3.disp.dispersion(numbers, positions, param, c6)
>>> torch.set_printoptions(precision=7)
>>> print(torch.sum(energy[0] - energy[1] - energy[2])) # energy in Hartree
tensor(-0.0003964)
tensor(-0.0003964, dtype=torch.float64)
"""
import torch

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6 changes: 3 additions & 3 deletions src/tad_dftd3/model.py
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Expand Up @@ -35,9 +35,9 @@
>>> c6 = d3.model.atomic_c6(numbers, weights, ref)
>>> torch.set_printoptions(precision=7)
>>> print(c6)
tensor([[10.4130478, 5.4368815, 5.4368815],
[ 5.4368811, 3.0930152, 3.0930152],
[ 5.4368811, 3.0930152, 3.0930152]])
tensor([[10.4130471, 5.4368822, 5.4368822],
[ 5.4368822, 3.0930154, 3.0930154],
[ 5.4368822, 3.0930154, 3.0930154]], dtype=torch.float64)
"""
import torch

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Binary file modified src/tad_dftd3/reference-c6.npy
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199 changes: 104 additions & 95 deletions src/tad_dftd3/reference.py
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Expand Up @@ -31,101 +31,110 @@ def _load_cn(
) -> Tensor:
return torch.tensor(
[
[-1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # None
[+0.9118, +0.0000, -1.0000, -1.0000, -1.0000], # H
[+0.0000, -1.0000, -1.0000, -1.0000, -1.0000], # He
[+0.0000, +0.9865, -1.0000, -1.0000, -1.0000], # Li
[+0.0000, +0.9808, +1.9697, -1.0000, -1.0000], # Be
[+0.0000, +0.9706, +1.9441, +2.9128, +4.5856], # B
[+0.0000, +0.9868, +1.9985, +2.9987, +3.9844], # C
[+0.0000, +0.9944, +2.0143, +2.9903, -1.0000], # N
[+0.0000, +0.9925, +1.9887, -1.0000, -1.0000], # O
[+0.0000, +0.9982, -1.0000, -1.0000, -1.0000], # F
[+0.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Ne
[+0.0000, +0.9684, -1.0000, -1.0000, -1.0000], # Na
[+0.0000, +0.9628, +1.9496, -1.0000, -1.0000], # Mg
[+0.0000, +0.9648, +1.9311, +2.9146, -1.0000], # Al
[+0.0000, +0.9507, +1.9435, +2.9407, +3.8677], # Si
[+0.0000, +0.9947, +2.0102, +2.9859, -1.0000], # P
[+0.0000, +0.9948, +1.9903, -1.0000, -1.0000], # S
[+0.0000, +0.9972, -1.0000, -1.0000, -1.0000], # Cl
[+0.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Ar
[+0.0000, +0.9767, -1.0000, -1.0000, -1.0000], # K
[+0.0000, +0.9831, +1.9349, -1.0000, -1.0000], # Ca
[+0.0000, +1.8627, +2.8999, -1.0000, -1.0000], # Sc
[+0.0000, +1.8299, +3.8675, -1.0000, -1.0000], # Ti
[+0.0000, +1.9138, +2.9110, -1.0000, -1.0000], # V
[+0.0000, +1.8269, 10.6191, -1.0000, -1.0000], # Cr
[+0.0000, +1.6406, +9.8849, -1.0000, -1.0000], # Mn
[+0.0000, +1.6483, +9.1376, -1.0000, -1.0000], # Fe
[+0.0000, +1.7149, +2.9263, +7.7785, -1.0000], # Co
[+0.0000, +1.7937, +6.5458, +6.2918, -1.0000], # Ni
[+0.0000, +0.9576, -1.0000, -1.0000, -1.0000], # Cu
[+0.0000, +1.9419, -1.0000, -1.0000, -1.0000], # Zn
[+0.0000, +0.9601, +1.9315, +2.9233, -1.0000], # Ga
[+0.0000, +0.9434, +1.9447, +2.9186, +3.8972], # Ge
[+0.0000, +0.9889, +1.9793, +2.9709, -1.0000], # As
[+0.0000, +0.9901, +1.9812, -1.0000, -1.0000], # Se
[+0.0000, +0.9974, -1.0000, -1.0000, -1.0000], # Br
[+0.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Kr
[+0.0000, +0.9738, -1.0000, -1.0000, -1.0000], # Rb
[+0.0000, +0.9801, +1.9143, -1.0000, -1.0000], # Sr
[+0.0000, +1.9153, +2.8903, -1.0000, -1.0000], # Y
[+0.0000, +1.9355, +3.9106, -1.0000, -1.0000], # Zr
[+0.0000, +1.9545, +2.9225, -1.0000, -1.0000], # Nb
[+0.0000, +1.9420, 11.0556, -1.0000, -1.0000], # Mo
[+0.0000, +1.6682, +9.5402, -1.0000, -1.0000], # Tc
[+0.0000, +1.8584, +8.8895, -1.0000, -1.0000], # Ru
[+0.0000, +1.9003, +2.9696, -1.0000, -1.0000], # Rh
[+0.0000, +1.8630, +5.7095, -1.0000, -1.0000], # Pd
[+0.0000, +0.9679, -1.0000, -1.0000, -1.0000], # Ag
[+0.0000, +1.9539, -1.0000, -1.0000, -1.0000], # Cd
[+0.0000, +0.9633, +1.9378, +2.9353, -1.0000], # In
[+0.0000, +0.9514, +1.9505, +2.9259, +3.9123], # Sn
[+0.0000, +0.9749, +1.9523, +2.9315, -1.0000], # Sb
[+0.0000, +0.9811, +1.9639, -1.0000, -1.0000], # Te
[+0.0000, +0.9968, -1.0000, -1.0000, -1.0000], # I
[+0.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Xe
[+0.0000, +0.9909, -1.0000, -1.0000, -1.0000], # Cs
[+0.0000, +0.9797, +1.8467, -1.0000, -1.0000], # Ba
[+0.0000, +1.9373, +2.9175, -1.0000, -1.0000], # La
[+2.7991, -1.0000, -1.0000, -1.0000, -1.0000], # Ce
[+0.0000, +2.9425, -1.0000, -1.0000, -1.0000], # Pr
[+0.0000, +2.9455, -1.0000, -1.0000, -1.0000], # Nd
[+0.0000, +2.9413, -1.0000, -1.0000, -1.0000], # Pm
[+0.0000, +2.9300, -1.0000, -1.0000, -1.0000], # Sm
[+0.0000, +1.8286, -1.0000, -1.0000, -1.0000], # Eu
[+0.0000, +2.8732, -1.0000, -1.0000, -1.0000], # Gd
[+0.0000, +2.9086, -1.0000, -1.0000, -1.0000], # Tb
[+0.0000, +2.8965, -1.0000, -1.0000, -1.0000], # Dy
[+0.0000, +2.9242, -1.0000, -1.0000, -1.0000], # Ho
[+0.0000, +2.9282, -1.0000, -1.0000, -1.0000], # Er
[+0.0000, +2.9246, -1.0000, -1.0000, -1.0000], # Tm
[+0.0000, +2.8482, -1.0000, -1.0000, -1.0000], # Yb
[+0.0000, +2.9219, -1.0000, -1.0000, -1.0000], # Lu
[+0.0000, +1.9254, +3.8840, -1.0000, -1.0000], # Hf
[+0.0000, +1.9459, +2.8988, -1.0000, -1.0000], # Ta
[+0.0000, +1.9292, 10.9153, -1.0000, -1.0000], # W
[+0.0000, +1.8104, +9.8054, -1.0000, -1.0000], # Re
[+0.0000, +1.8858, +9.1527, -1.0000, -1.0000], # Os
[+0.0000, +1.8648, +2.9424, -1.0000, -1.0000], # Ir
[+0.0000, +1.9188, +6.6669, -1.0000, -1.0000], # Pt
[+0.0000, +0.9846, -1.0000, -1.0000, -1.0000], # Au
[+0.0000, +1.9896, -1.0000, -1.0000, -1.0000], # Hg
[+0.0000, +0.9267, +1.9302, +2.9420, -1.0000], # Tl
[+0.0000, +0.9383, +1.9356, +2.9081, +3.9098], # Pb
[+0.0000, +0.9820, +1.9655, +2.9500, -1.0000], # Bi
[+0.0000, +0.9815, +1.9639, -1.0000, -1.0000], # Po
[+0.0000, +0.9954, -1.0000, -1.0000, -1.0000], # At
[+0.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Rn
[+0.0000, +0.9705, -1.0000, -1.0000, -1.0000], # Fr
[+0.0000, +0.9662, +1.8075, -1.0000, -1.0000], # Ra
[+0.0000, +2.9070, -1.0000, -1.0000, -1.0000], # Ac
[+0.0000, +2.8844, -1.0000, -1.0000, -1.0000], # Th
[+0.0000, +2.8738, -1.0000, -1.0000, -1.0000], # Pa
[+0.0000, +2.8878, -1.0000, -1.0000, -1.0000], # U
[+0.0000, +2.9095, -1.0000, -1.0000, -1.0000], # Np
[+0.0000, +1.9209, -1.0000, -1.0000, -1.0000], # Pu
[-1.0000, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # None
[+0.9118, +0.0000, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # H
[+0.0000, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # He
[+0.0000, +0.9865, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Li
[+0.0000, +0.9808, +1.9697, -1.0000, -1.0000, -1.0000, -1.0000], # Be
[+0.0000, +0.9706, +1.9441, +2.9128, +4.5856, -1.0000, -1.0000], # B
[+0.0000, +0.9868, +1.9985, +2.9987, +3.9844, -1.0000, -1.0000], # C
[+0.0000, +0.9944, +2.0143, +2.9903, -1.0000, -1.0000, -1.0000], # N
[+0.0000, +0.9925, +1.9887, -1.0000, -1.0000, -1.0000, -1.0000], # O
[+0.0000, +0.9982, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # F
[+0.0000, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Ne
[+0.0000, +0.9684, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Na
[+0.0000, +0.9628, +1.9496, -1.0000, -1.0000, -1.0000, -1.0000], # Mg
[+0.0000, +0.9648, +1.9311, +2.9146, -1.0000, -1.0000, -1.0000], # Al
[+0.0000, +0.9507, +1.9435, +2.9407, +3.8677, -1.0000, -1.0000], # Si
[+0.0000, +0.9947, +2.0102, +2.9859, -1.0000, -1.0000, -1.0000], # P
[+0.0000, +0.9948, +1.9903, -1.0000, -1.0000, -1.0000, -1.0000], # S
[+0.0000, +0.9972, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Cl
[+0.0000, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Ar
[+0.0000, +0.9767, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # K
[+0.0000, +0.9831, +1.9349, -1.0000, -1.0000, -1.0000, -1.0000], # Ca
[+0.0000, +1.8627, +2.8999, -1.0000, -1.0000, -1.0000, -1.0000], # Sc
[+0.0000, +1.8299, +3.8675, -1.0000, -1.0000, -1.0000, -1.0000], # Ti
[+0.0000, +1.9138, +2.9110, -1.0000, -1.0000, -1.0000, -1.0000], # V
[+0.0000, +1.8269, 10.6191, -1.0000, -1.0000, -1.0000, -1.0000], # Cr
[+0.0000, +1.6406, +9.8849, -1.0000, -1.0000, -1.0000, -1.0000], # Mn
[+0.0000, +1.6483, +9.1376, -1.0000, -1.0000, -1.0000, -1.0000], # Fe
[+0.0000, +1.7149, +2.9263, +7.7785, -1.0000, -1.0000, -1.0000], # Co
[+0.0000, +1.7937, +6.5458, +6.2918, -1.0000, -1.0000, -1.0000], # Ni
[+0.0000, +0.9576, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Cu
[+0.0000, +1.9419, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Zn
[+0.0000, +0.9601, +1.9315, +2.9233, -1.0000, -1.0000, -1.0000], # Ga
[+0.0000, +0.9434, +1.9447, +2.9186, +3.8972, -1.0000, -1.0000], # Ge
[+0.0000, +0.9889, +1.9793, +2.9709, -1.0000, -1.0000, -1.0000], # As
[+0.0000, +0.9901, +1.9812, -1.0000, -1.0000, -1.0000, -1.0000], # Se
[+0.0000, +0.9974, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Br
[+0.0000, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Kr
[+0.0000, +0.9738, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Rb
[+0.0000, +0.9801, +1.9143, -1.0000, -1.0000, -1.0000, -1.0000], # Sr
[+0.0000, +1.9153, +2.8903, -1.0000, -1.0000, -1.0000, -1.0000], # Y
[+0.0000, +1.9355, +3.9106, -1.0000, -1.0000, -1.0000, -1.0000], # Zr
[+0.0000, +1.9545, +2.9225, -1.0000, -1.0000, -1.0000, -1.0000], # Nb
[+0.0000, +1.9420, 11.0556, -1.0000, -1.0000, -1.0000, -1.0000], # Mo
[+0.0000, +1.6682, +9.5402, -1.0000, -1.0000, -1.0000, -1.0000], # Tc
[+0.0000, +1.8584, +8.8895, -1.0000, -1.0000, -1.0000, -1.0000], # Ru
[+0.0000, +1.9003, +2.9696, -1.0000, -1.0000, -1.0000, -1.0000], # Rh
[+0.0000, +1.8630, +5.7095, -1.0000, -1.0000, -1.0000, -1.0000], # Pd
[+0.0000, +0.9679, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Ag
[+0.0000, +1.9539, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Cd
[+0.0000, +0.9633, +1.9378, +2.9353, -1.0000, -1.0000, -1.0000], # In
[+0.0000, +0.9514, +1.9505, +2.9259, +3.9123, -1.0000, -1.0000], # Sn
[+0.0000, +0.9749, +1.9523, +2.9315, -1.0000, -1.0000, -1.0000], # Sb
[+0.0000, +0.9811, +1.9639, -1.0000, -1.0000, -1.0000, -1.0000], # Te
[+0.0000, +0.9968, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # I
[+0.0000, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Xe
[+0.0000, +0.9909, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Cs
[+0.0000, +0.9797, +1.8467, -1.0000, -1.0000, -1.0000, -1.0000], # Ba
[+0.0000, +1.9373, +2.9175, -1.0000, -1.0000, -1.0000, -1.0000], # La
[+2.7991, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Ce
[+0.0000, +2.9425, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Pr
[+0.0000, +2.9455, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Nd
[+0.0000, +2.9413, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Pm
[+0.0000, +2.9300, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Sm
[+0.0000, +1.8286, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Eu
[+0.0000, +2.8732, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Gd
[+0.0000, +2.9086, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Tb
[+0.0000, +2.8965, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Dy
[+0.0000, +2.9242, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Ho
[+0.0000, +2.9282, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Er
[+0.0000, +2.9246, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Tm
[+0.0000, +2.8482, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Yb
[+0.0000, +2.9219, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Lu
[+0.0000, +1.9254, +3.8840, -1.0000, -1.0000, -1.0000, -1.0000], # Hf
[+0.0000, +1.9459, +2.8988, -1.0000, -1.0000, -1.0000, -1.0000], # Ta
[+0.0000, +1.9292, 10.9153, -1.0000, -1.0000, -1.0000, -1.0000], # W
[+0.0000, +1.8104, +9.8054, -1.0000, -1.0000, -1.0000, -1.0000], # Re
[+0.0000, +1.8858, +9.1527, -1.0000, -1.0000, -1.0000, -1.0000], # Os
[+0.0000, +1.8648, +2.9424, -1.0000, -1.0000, -1.0000, -1.0000], # Ir
[+0.0000, +1.9188, +6.6669, -1.0000, -1.0000, -1.0000, -1.0000], # Pt
[+0.0000, +0.9846, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Au
[+0.0000, +1.9896, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Hg
[+0.0000, +0.9267, +1.9302, +2.9420, -1.0000, -1.0000, -1.0000], # Tl
[+0.0000, +0.9383, +1.9356, +2.9081, +3.9098, -1.0000, -1.0000], # Pb
[+0.0000, +0.9820, +1.9655, +2.9500, -1.0000, -1.0000, -1.0000], # Bi
[+0.0000, +0.9815, +1.9639, -1.0000, -1.0000, -1.0000, -1.0000], # Po
[+0.0000, +0.9954, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # At
[+0.0000, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Rn
[+0.0000, +0.9705, -1.0000, -1.0000, -1.0000, -1.0000, -1.0000], # Fr
[+0.0000, +0.9661, +1.9251, -1.0000, -1.0000, -1.0000, -1.0000], # Ra
[+0.0000, +0.9802, +1.9445, +2.9070, +3.8174, +4.6723, +5.5599], # Ac
[+0.0000, +0.9847, +1.9560, +2.9302, +3.8997, -1.0000, -1.0000], # Th
[+0.0000, +0.9647, +1.9079, +2.9037, +3.8711, +4.9094, +4.5318], # Pa
[+0.0000, +0.9766, +2.8888, +3.9129, +4.1181, +5.9187, -1.0000], # U
[+0.0000, +0.9838, +1.9499, +2.9159, +3.9358, +4.9069, +5.9005], # Np
[+0.0000, +0.9537, +1.9439, +2.9323, +3.9441, +4.9192, +5.8888], # Pu
[+0.0000, +0.9163, +1.8563, +2.8823, +4.8005, +5.7794, -1.0000], # Am
[+0.0000, +0.9762, +1.9288, +2.8929, +3.8167, +4.7478, +5.6866], # Cm
[+0.0000, +0.9705, +1.9511, +2.9262, +3.9342, -1.0000, -1.0000], # Bk
[+0.0000, +0.9581, +1.9123, +2.9327, +3.9105, +5.8285, -1.0000], # Cf
[+0.0000, +0.9346, +1.8816, +2.9075, +3.8705, +4.8131, +5.7244], # Es
[+0.0000, +0.9500, +1.9165, +2.9377, +3.8956, +4.8540, +5.8160], # Fm
[+0.0000, +0.9710, +1.9564, +2.9515, +3.9353, -1.0000, -1.0000], # Md
[+0.0000, +0.9722, +1.9605, +2.9452, +3.9296, +4.2582, +4.5511], # No
[+0.0000, +0.9569, +1.9215, +2.8958, +3.7644, +4.6808, +5.5939], # Lr
],
device=device,
dtype=dtype,
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12 changes: 12 additions & 0 deletions tests/molecules.py
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Original file line number Diff line number Diff line change
Expand Up @@ -130,4 +130,16 @@
dtype=torch.float64,
),
},
"AmF3": {
"numbers": to_number("Am F F F".split()),
"positions": torch.tensor(
[
[-1.13163973200000, -2.17446990100000, +1.10012477100000],
[-4.66377948900000, -3.12947883400000, -0.36987606800000],
[-0.19032564300000, +1.36339950600000, -0.36521789300000],
[+1.46283310800000, -4.75734549200000, -0.36503081000000],
],
dtype=torch.float64,
),
},
}
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