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 | P-1 (2) | 5.971 | 12.700 | 15.989 | 111.14 | 100.42 | 94.74 | - | - | Download CIF |
| MACE | P-1 (2) | 5.919 | 12.512 | 15.941 | 110.23 | 99.93 | 92.96 | -733.353 eV | 0.74% | Download CIF |
| MACE-OFF | P-1 (2) | 5.839 | 12.510 | 15.993 | 111.02 | 100.03 | 94.66 | -83218.708 kJ/mol | 0.68% | Download CIF |
| UMA Best | P-1 (2) | 5.981 | 12.721 | 16.037 | 111.14 | 100.43 | 94.72 | -729.022 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.255 | 11.823 | 15.935 | 106.74 | 100.45 | 90.10 | -733.494 eV | 2.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.904 | 12.391 | 16.137 | 67.74 | 79.48 | 85.66 | -83218.688 kJ/mol | 7.55% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.077 | 12.646 | 16.101 | 111.37 | 100.78 | 94.08 | -728.959 eV | 0.60% | 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.