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) | 12.459 | 21.556 | 8.753 | 90.00 | 99.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.405 | 22.121 | 9.506 | 90.00 | 95.44 | 90.00 | -1568.438 eV | 3.64% | Download CIF |
| MACE-OFF | P21/c (14) | 12.184 | 21.387 | 8.690 | 90.00 | 100.24 | 90.00 | -175626.077 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 12.464 | 21.564 | 8.756 | 90.00 | 99.31 | 90.00 | -1563.796 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.392 | 20.677 | 9.618 | 90.00 | 91.85 | 90.00 | -1566.998 eV | 3.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.100 | 20.117 | 9.457 | 90.00 | 96.53 | 90.00 | -175625.007 kJ/mol | 3.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.358 | 20.119 | 9.717 | 90.00 | 94.61 | 90.00 | -1562.609 eV | 3.51% | 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.