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) | 7.886 | 8.086 | 12.361 | 89.58 | 73.06 | 60.91 | - | - | Download CIF |
| MACE | P-1 (2) | 7.786 | 7.924 | 12.138 | 73.20 | 76.07 | 62.90 | -459.848 eV | 2.83% | Download CIF |
| MACE-OFF | P-1 (2) | 7.813 | 7.891 | 12.182 | 90.29 | 106.40 | 118.30 | -50976.302 kJ/mol | 9.26% | Download CIF |
| UMA Best | P-1 (2) | 7.904 | 8.099 | 12.383 | 89.60 | 73.08 | 60.93 | -457.145 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.805 | 7.899 | 12.144 | 74.17 | 75.19 | 64.55 | -459.784 eV | 2.81% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.670 | 7.965 | 12.245 | 94.75 | 105.30 | 116.60 | -50976.297 kJ/mol | 9.48% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.730 | 8.138 | 12.467 | 105.60 | 94.93 | 115.47 | -457.074 eV | 9.14% | 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.