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 | Cc (9) | 3.854 | 14.985 | 14.476 | 90.00 | 93.03 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 3.625 | 14.681 | 14.546 | 90.00 | 96.73 | 90.00 | -524.858 eV | 1.75% | Download CIF |
| MACE-OFF | Cc (9) | 3.722 | 14.820 | 14.910 | 90.00 | 95.73 | 90.00 | -82319.774 kJ/mol | 1.50% | Download CIF |
| UMA Best | Cc (9) | 3.885 | 15.002 | 14.612 | 90.00 | 93.41 | 90.00 | -521.352 eV | 0.34% | Download CIF |
| GAFF+MACE | Cc (9) | 3.574 | 14.707 | 14.698 | 90.00 | 96.61 | 90.00 | -524.861 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 3.696 | 14.697 | 15.074 | 90.00 | 95.61 | 90.00 | -82319.767 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | Cc (9) | 3.713 | 14.769 | 14.934 | 90.00 | 94.38 | 90.00 | -521.465 eV | 1.50% | 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.