HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 18.083 | 13.640 | 7.879 | 90.00 | 97.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.765 | 12.814 | 7.926 | 90.00 | 95.28 | 90.00 | -1287.493 eV | 1.64% | Download CIF |
| MACE-OFF | P21/c (14) | 17.648 | 12.939 | 7.786 | 90.00 | 96.99 | 90.00 | -139592.538 kJ/mol | 1.53% | Download CIF |
| UMA Best | P21/c (14) | 18.129 | 13.422 | 7.848 | 90.00 | 97.83 | 90.00 | -1280.545 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.697 | 12.864 | 7.934 | 90.00 | 95.31 | 90.00 | -1287.485 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.512 | 12.933 | 7.839 | 90.00 | 96.73 | 90.00 | -139592.548 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.860 | 13.275 | 7.939 | 90.00 | 97.41 | 90.00 | -1280.488 eV | 0.81% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.