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Merge pull request #41 from KaihangShi/develop
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Add ML potential details
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@Zhaoli2042
Zhaoli2042 authored Aug 13, 2024
2 parents 1bd9756 + 461d77d commit 9654a05
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Binary file added Examples/Ar_MgMOF74_Allegro/ML_potential_details/Clean_data/Ar_MgMOF74.zip
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187 changes: 187 additions & 0 deletions ...r_MgMOF74_Allegro/ML_potential_details/Data_generation/MgMOF-74-1x1x1-P1-VASP_charged.cif
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data_image0
_cell_length_a 26.136
_cell_length_b 26.136
_cell_length_c 6.942
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120

_symmetry_space_group_name_H-M "P 1"
_symmetry_int_tables_number 1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
_atom_site_charge
Mg1 1.0000 0.64159 0.68514 0.47189 Biso 1.000 Mg 1.4625755636942053
Mg2 1.0000 0.31486 0.95645 0.47189 Biso 1.000 Mg 1.4625755636942053
Mg3 1.0000 0.04355 0.35841 0.47189 Biso 1.000 Mg 1.4625755636942053
Mg4 1.0000 0.35841 0.31486 0.52811 Biso 1.000 Mg 1.4625755636942053
Mg5 1.0000 0.68514 0.04355 0.52811 Biso 1.000 Mg 1.4625755636942053
Mg6 1.0000 0.95645 0.64159 0.52811 Biso 1.000 Mg 1.4625755636942053
Mg7 1.0000 0.30826 0.01847 0.80522 Biso 1.000 Mg 1.4625755636942053
Mg8 1.0000 0.98153 0.28978 0.80522 Biso 1.000 Mg 1.4625755636942053
Mg9 1.0000 0.71022 0.69174 0.80522 Biso 1.000 Mg 1.4625755636942053
Mg10 1.0000 0.02508 0.64819 0.86144 Biso 1.000 Mg 1.4625755636942053
Mg11 1.0000 0.35181 0.37688 0.86144 Biso 1.000 Mg 1.4625755636942053
Mg12 1.0000 0.62312 0.97492 0.86144 Biso 1.000 Mg 1.4625755636942053
Mg13 1.0000 0.97492 0.35181 0.13856 Biso 1.000 Mg 1.4625755636942053
Mg14 1.0000 0.64819 0.62312 0.13856 Biso 1.000 Mg 1.4625755636942053
Mg15 1.0000 0.37688 0.02508 0.13856 Biso 1.000 Mg 1.4625755636942053
Mg16 1.0000 0.69174 0.98153 0.19478 Biso 1.000 Mg 1.4625755636942053
Mg17 1.0000 0.01847 0.71022 0.19478 Biso 1.000 Mg 1.4625755636942053
Mg18 1.0000 0.28978 0.30826 0.19478 Biso 1.000 Mg 1.4625755636942053
O1 1.0000 0.96943 0.29776 0.36038 Biso 1.000 O -0.7302594378078088
O2 1.0000 0.70224 0.67167 0.36038 Biso 1.000 O -0.7302594378078088
O3 1.0000 0.32833 0.03057 0.36038 Biso 1.000 O -0.7302594378078088
O4 1.0000 0.03057 0.70224 0.63962 Biso 1.000 O -0.7302594378078088
O5 1.0000 0.29776 0.32833 0.63962 Biso 1.000 O -0.7302594378078088
O6 1.0000 0.67167 0.96943 0.63962 Biso 1.000 O -0.7302594378078088
O7 1.0000 0.63610 0.63109 0.69371 Biso 1.000 O -0.7302594378078088
O8 1.0000 0.36891 0.00500 0.69371 Biso 1.000 O -0.7302594378078088
O9 1.0000 0.99500 0.36390 0.69371 Biso 1.000 O -0.7302594378078088
O10 1.0000 0.69724 0.03557 0.97295 Biso 1.000 O -0.7302594378078088
O11 1.0000 0.96443 0.66166 0.97295 Biso 1.000 O -0.7302594378078088
O12 1.0000 0.33834 0.30276 0.97295 Biso 1.000 O -0.7302594378078088
O13 1.0000 0.30276 0.96443 0.02705 Biso 1.000 O -0.7302594378078088
O14 1.0000 0.03557 0.33834 0.02705 Biso 1.000 O -0.7302594378078088
O15 1.0000 0.66166 0.69724 0.02705 Biso 1.000 O -0.7302594378078088
O16 1.0000 0.36390 0.36891 0.30629 Biso 1.000 O -0.7302594378078088
O17 1.0000 0.63109 0.99500 0.30629 Biso 1.000 O -0.7302594378078088
O18 1.0000 0.00500 0.63610 0.30629 Biso 1.000 O -0.7302594378078088
O19 1.0000 0.92763 0.23048 0.61020 Biso 1.000 O -0.6306332929670353
O20 1.0000 0.76952 0.69715 0.61020 Biso 1.000 O -0.6306332929670353
O21 1.0000 0.30285 0.07237 0.61020 Biso 1.000 O -0.6306332929670353
O22 1.0000 0.07237 0.76952 0.38980 Biso 1.000 O -0.6306332929670353
O23 1.0000 0.23048 0.30285 0.38980 Biso 1.000 O -0.6306332929670353
O24 1.0000 0.69715 0.92763 0.38980 Biso 1.000 O -0.6306332929670353
O25 1.0000 0.59430 0.56381 0.94353 Biso 1.000 O -0.6306332929670353
O26 1.0000 0.43619 0.03048 0.94353 Biso 1.000 O -0.6306332929670353
O27 1.0000 0.96952 0.40570 0.94353 Biso 1.000 O -0.6306332929670353
O28 1.0000 0.73904 0.10285 0.72313 Biso 1.000 O -0.6306332929670353
O29 1.0000 0.89715 0.63618 0.72313 Biso 1.000 O -0.6306332929670353
O30 1.0000 0.36382 0.26096 0.72313 Biso 1.000 O -0.6306332929670353
O31 1.0000 0.26096 0.89715 0.27687 Biso 1.000 O -0.6306332929670353
O32 1.0000 0.10285 0.36382 0.27687 Biso 1.000 O -0.6306332929670353
O33 1.0000 0.63618 0.73904 0.27687 Biso 1.000 O -0.6306332929670353
O34 1.0000 0.40570 0.43619 0.05647 Biso 1.000 O -0.6306332929670353
O35 1.0000 0.56381 0.96952 0.05647 Biso 1.000 O -0.6306332929670353
O36 1.0000 0.03048 0.59430 0.05647 Biso 1.000 O -0.6306332929670353
O37 1.0000 0.25494 0.94205 0.67383 Biso 1.000 O -0.7703851875504630
O38 1.0000 0.05795 0.31289 0.67383 Biso 1.000 O -0.7703851875504630
O39 1.0000 0.68711 0.74506 0.67383 Biso 1.000 O -0.7703851875504630
O40 1.0000 0.74506 0.05795 0.32617 Biso 1.000 O -0.7703851875504630
O41 1.0000 0.94205 0.68711 0.32617 Biso 1.000 O -0.7703851875504630
O42 1.0000 0.31289 0.25494 0.32617 Biso 1.000 O -0.7703851875504630
O43 1.0000 0.92161 0.27538 0.00716 Biso 1.000 O -0.7703851875504630
O44 1.0000 0.72462 0.64622 0.00716 Biso 1.000 O -0.7703851875504630
O45 1.0000 0.35378 0.07839 0.00716 Biso 1.000 O -0.7703851875504630
O46 1.0000 0.41173 0.39128 0.65950 Biso 1.000 O -0.7703851875504630
O47 1.0000 0.60872 0.02044 0.65950 Biso 1.000 O -0.7703851875504630
O48 1.0000 0.97956 0.58827 0.65950 Biso 1.000 O -0.7703851875504630
O49 1.0000 0.58827 0.60872 0.34050 Biso 1.000 O -0.7703851875504630
O50 1.0000 0.39128 0.97956 0.34050 Biso 1.000 O -0.7703851875504630
O51 1.0000 0.02044 0.41173 0.34050 Biso 1.000 O -0.7703851875504630
O52 1.0000 0.07839 0.72462 0.99284 Biso 1.000 O -0.7703851875504630
O53 1.0000 0.27538 0.35378 0.99284 Biso 1.000 O -0.7703851875504630
O54 1.0000 0.64622 0.92161 0.99284 Biso 1.000 O -0.7703851875504630
C1 1.0000 0.92667 0.24580 0.42703 Biso 1.000 C 0.6170638709116978
C2 1.0000 0.75420 0.68087 0.42703 Biso 1.000 C 0.6170638709116978
C3 1.0000 0.31913 0.07333 0.42703 Biso 1.000 C 0.6170638709116978
C4 1.0000 0.07333 0.75420 0.57297 Biso 1.000 C 0.6170638709116978
C5 1.0000 0.24580 0.31913 0.57297 Biso 1.000 C 0.6170638709116978
C6 1.0000 0.68087 0.92667 0.57297 Biso 1.000 C 0.6170638709116978
C7 1.0000 0.59334 0.57913 0.76036 Biso 1.000 C 0.6170638709116978
C8 1.0000 0.42087 0.01420 0.76036 Biso 1.000 C 0.6170638709116978
C9 1.0000 0.98580 0.40666 0.76036 Biso 1.000 C 0.6170638709116978
C10 1.0000 0.74000 0.08753 0.90630 Biso 1.000 C 0.6170638709116978
C11 1.0000 0.91247 0.65246 0.90630 Biso 1.000 C 0.6170638709116978
C12 1.0000 0.34754 0.26000 0.90630 Biso 1.000 C 0.6170638709116978
C13 1.0000 0.26000 0.91247 0.09370 Biso 1.000 C 0.6170638709116978
C14 1.0000 0.08753 0.34754 0.09370 Biso 1.000 C 0.6170638709116978
C15 1.0000 0.65246 0.74000 0.09370 Biso 1.000 C 0.6170638709116978
C16 1.0000 0.40666 0.42087 0.23964 Biso 1.000 C 0.6170638709116978
C17 1.0000 0.57913 0.98580 0.23964 Biso 1.000 C 0.6170638709116978
C18 1.0000 0.01420 0.59334 0.23964 Biso 1.000 C 0.6170638709116978
C19 1.0000 0.87918 0.20711 0.29083 Biso 1.000 C -0.1534210681409526
C20 1.0000 0.79289 0.67207 0.29083 Biso 1.000 C -0.1534210681409526
C21 1.0000 0.32793 0.12082 0.29083 Biso 1.000 C -0.1534210681409526
C22 1.0000 0.12082 0.79289 0.70917 Biso 1.000 C -0.1534210681409526
C23 1.0000 0.20711 0.32793 0.70917 Biso 1.000 C -0.1534210681409526
C24 1.0000 0.67207 0.87918 0.70917 Biso 1.000 C -0.1534210681409526
C25 1.0000 0.54585 0.54044 0.62416 Biso 1.000 C -0.1534210681409526
C26 1.0000 0.45956 0.00540 0.62416 Biso 1.000 C -0.1534210681409526
C27 1.0000 0.99460 0.45415 0.62416 Biso 1.000 C -0.1534210681409526
C28 1.0000 0.78749 0.12622 0.04250 Biso 1.000 C -0.1534210681409526
C29 1.0000 0.87378 0.66126 0.04250 Biso 1.000 C -0.1534210681409526
C30 1.0000 0.33874 0.21251 0.04250 Biso 1.000 C -0.1534210681409526
C31 1.0000 0.21251 0.87378 0.95750 Biso 1.000 C -0.1534210681409526
C32 1.0000 0.12622 0.33874 0.95750 Biso 1.000 C -0.1534210681409526
C33 1.0000 0.66126 0.78749 0.95750 Biso 1.000 C -0.1534210681409526
C34 1.0000 0.45415 0.45956 0.37584 Biso 1.000 C -0.1534210681409526
C35 1.0000 0.54044 0.99460 0.37584 Biso 1.000 C -0.1534210681409526
C36 1.0000 0.00540 0.54585 0.37584 Biso 1.000 C -0.1534210681409526
C37 1.0000 0.21254 0.88926 0.75490 Biso 1.000 C 0.3114150101941773
C38 1.0000 0.11074 0.32328 0.75490 Biso 1.000 C 0.3114150101941773
C39 1.0000 0.67672 0.78746 0.75490 Biso 1.000 C 0.3114150101941773
C40 1.0000 0.78746 0.11074 0.24510 Biso 1.000 C 0.3114150101941773
C41 1.0000 0.88926 0.67672 0.24510 Biso 1.000 C 0.3114150101941773
C42 1.0000 0.32328 0.21254 0.24510 Biso 1.000 C 0.3114150101941773
C43 1.0000 0.87921 0.22259 0.08823 Biso 1.000 C 0.3114150101941773
C44 1.0000 0.77741 0.65661 0.08823 Biso 1.000 C 0.3114150101941773
C45 1.0000 0.34339 0.12079 0.08823 Biso 1.000 C 0.3114150101941773
C46 1.0000 0.45413 0.44407 0.57843 Biso 1.000 C 0.3114150101941773
C47 1.0000 0.55593 0.01005 0.57843 Biso 1.000 C 0.3114150101941773
C48 1.0000 0.98995 0.54587 0.57843 Biso 1.000 C 0.3114150101941773
C49 1.0000 0.54587 0.55593 0.42157 Biso 1.000 C 0.3114150101941773
C50 1.0000 0.44407 0.98995 0.42157 Biso 1.000 C 0.3114150101941773
C51 1.0000 0.01005 0.45413 0.42157 Biso 1.000 C 0.3114150101941773
C52 1.0000 0.12079 0.77741 0.91177 Biso 1.000 C 0.3114150101941773
C53 1.0000 0.22259 0.34339 0.91177 Biso 1.000 C 0.3114150101941773
C54 1.0000 0.65661 0.87921 0.91177 Biso 1.000 C 0.3114150101941773
C55 1.0000 0.16630 0.84759 0.63558 Biso 1.000 C -0.1870162255170628
C56 1.0000 0.15241 0.31871 0.63558 Biso 1.000 C -0.1870162255170628
C57 1.0000 0.68129 0.83370 0.63558 Biso 1.000 C -0.1870162255170628
C58 1.0000 0.83370 0.15241 0.36442 Biso 1.000 C -0.1870162255170628
C59 1.0000 0.84759 0.68129 0.36442 Biso 1.000 C -0.1870162255170628
C60 1.0000 0.31871 0.16630 0.36442 Biso 1.000 C -0.1870162255170628
C61 1.0000 0.83297 0.18092 0.96891 Biso 1.000 C -0.1870162255170628
C62 1.0000 0.81908 0.65204 0.96891 Biso 1.000 C -0.1870162255170628
C63 1.0000 0.34796 0.16703 0.96891 Biso 1.000 C -0.1870162255170628
C64 1.0000 0.50037 0.48574 0.69775 Biso 1.000 C -0.1870162255170628
C65 1.0000 0.51426 0.01462 0.69775 Biso 1.000 C -0.1870162255170628
C66 1.0000 0.98538 0.49963 0.69775 Biso 1.000 C -0.1870162255170628
C67 1.0000 0.49963 0.51426 0.30225 Biso 1.000 C -0.1870162255170628
C68 1.0000 0.48574 0.98538 0.30225 Biso 1.000 C -0.1870162255170628
C69 1.0000 0.01462 0.50037 0.30225 Biso 1.000 C -0.1870162255170628
C70 1.0000 0.16703 0.81908 0.03109 Biso 1.000 C -0.1870162255170628
C71 1.0000 0.18092 0.34796 0.03109 Biso 1.000 C -0.1870162255170628
C72 1.0000 0.65204 0.83297 0.03109 Biso 1.000 C -0.1870162255170628
H1 1.0000 0.16529 0.85803 0.47918 Biso 1.000 H 0.0806607671832425
H2 1.0000 0.14197 0.30726 0.47918 Biso 1.000 H 0.0806607671832425
H3 1.0000 0.69274 0.83471 0.47918 Biso 1.000 H 0.0806607671832425
H4 1.0000 0.83471 0.14197 0.52082 Biso 1.000 H 0.0806607671832425
H5 1.0000 0.85803 0.69274 0.52082 Biso 1.000 H 0.0806607671832425
H6 1.0000 0.30726 0.16529 0.52082 Biso 1.000 H 0.0806607671832425
H7 1.0000 0.83196 0.19136 0.81251 Biso 1.000 H 0.0806607671832425
H8 1.0000 0.80864 0.64059 0.81251 Biso 1.000 H 0.0806607671832425
H9 1.0000 0.35941 0.16804 0.81251 Biso 1.000 H 0.0806607671832425
H10 1.0000 0.50138 0.47530 0.85415 Biso 1.000 H 0.0806607671832425
H11 1.0000 0.52470 0.02607 0.85415 Biso 1.000 H 0.0806607671832425
H12 1.0000 0.97393 0.49862 0.85415 Biso 1.000 H 0.0806607671832425
H13 1.0000 0.49862 0.52470 0.14585 Biso 1.000 H 0.0806607671832425
H14 1.0000 0.47530 0.97393 0.14585 Biso 1.000 H 0.0806607671832425
H15 1.0000 0.02607 0.50138 0.14585 Biso 1.000 H 0.0806607671832425
H16 1.0000 0.16804 0.80864 0.18749 Biso 1.000 H 0.0806607671832425
H17 1.0000 0.19136 0.35941 0.18749 Biso 1.000 H 0.0806607671832425
H18 1.0000 0.64059 0.83196 0.18749 Biso 1.000 H 0.0806607671832425
18 changes: 18 additions & 0 deletions Examples/Ar_MgMOF74_Allegro/ML_potential_details/Data_generation/argon.def
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# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-]
154.58
5043000.0
0.0
# Number Of Atoms
1
# Number of groups
1
# methane-group
rigid
# number of atoms
1
# atomic positions
0 Ar
# Chiral centers Bond BondDipoles Bend UrayBradley InvBend Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
# Number of config moves
0
8 changes: 8 additions & 0 deletions Examples/Ar_MgMOF74_Allegro/ML_potential_details/Data_generation/force_field.def
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# rules to overwrite
1
#
C_co2 C_co2 truncated yes
# number of defined interactions
0
# mixing rules to overwrite
0
24 changes: 24 additions & 0 deletions ...ples/Ar_MgMOF74_Allegro/ML_potential_details/Data_generation/force_field_mixing_rules.def
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# general rule for shifted vs truncated
truncated
# general rule tailcorrections
no
# number of defined interactions
15
# type interaction, parameters. IMPORTANT: define shortest matches first, so that more specific ones overwrites these
Mg lennard-jones 55.85 2.69
O lennard-jones 30.19 3.12
C lennard-jones 52.83 3.43
H lennard-jones 22.14 2.57
Ow lennard-jones 78.0 3.154
Hw lennard-jones 0.0 0.0
Lw lennard-jones 0.0 0.0
C_co2 lennard-jones 29.933 2.745
O_co2 lennard-jones 85.671 3.017
CH4_sp3 lennard-jones 148.0 3.73
CH3_sp3 lennard-jones 98.0 3.75
CH2_sp3 lennard-jones 46.0 3.95
CH_sp3 lennard-jones 10 4.68
C_sp3 lennard-jones 0.5 6.4
Ar lennard-jones 119.8 3.405
# general mixing rule for Lennard-Jones
Lorentz-Berthelot
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