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Fixed the element symbol #241

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merged 1 commit into from
Mar 13, 2024
Merged

Fixed the element symbol #241

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4 changes: 2 additions & 2 deletions examples/Using LAMMPS with MatGL.ipynb
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Original file line number Diff line number Diff line change
Expand Up @@ -230,10 +230,10 @@
"\n",
"read_data ./dat.lammps\n",
"replicate {x} 1 1\n",
"pair_coeff * * M3GNet-MP-2021.2.8-DIRECT-PES Zr O # MatGL will be called\n",
"pair_coeff * * M3GNet-MP-2021.2.8-DIRECT-PES Mg O # MatGL will be called\n",
"\n",
"dump myDump all custom 10 xyz.lammpstrj id element x y z\n",
"dump_modify myDump sort id element Zr O\n",
"dump_modify myDump sort id element Mg O\n",
"\n",
"thermo_style custom step time cpu pe ke etotal temp press vol density\n",
"thermo 10\n",
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