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) | 7.107 | 8.078 | 15.281 | 96.56 | 98.55 | 93.19 | - | - | Download CIF |
| MACE | P-1 (2) | 7.191 | 7.885 | 15.336 | 96.29 | 99.23 | 95.71 | -583.139 eV | 0.98% | Download CIF |
| MACE-OFF | P-1 (2) | 6.988 | 7.969 | 15.094 | 96.95 | 98.53 | 93.35 | -64446.773 kJ/mol | 0.76% | Download CIF |
| UMA Best | P-1 (2) | 7.112 | 8.079 | 15.288 | 96.55 | 98.52 | 93.19 | -580.466 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.988 | 8.050 | 15.283 | 95.54 | 97.95 | 95.62 | -583.057 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.860 | 8.161 | 14.828 | 94.94 | 97.48 | 95.56 | -64446.787 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.984 | 8.128 | 15.226 | 95.80 | 97.31 | 94.50 | -580.450 eV | 0.76% | 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.