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) | 5.520 | 11.464 | 11.978 | 112.82 | 96.57 | 96.89 | - | - | Download CIF |
| MACE | P-1 (2) | 5.287 | 11.077 | 11.663 | 113.08 | 95.89 | 97.24 | -461.934 eV | 1.82% | Download CIF |
| MACE-OFF | P-1 (2) | 5.352 | 10.969 | 11.726 | 111.09 | 94.70 | 97.99 | -51066.651 kJ/mol | 2.01% | Download CIF |
| UMA Best | P-1 (2) | 5.522 | 11.469 | 11.987 | 112.80 | 96.54 | 96.89 | -459.495 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.967 | 11.350 | 12.139 | 115.88 | 97.64 | 93.32 | -461.844 eV | 2.77% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.075 | 11.425 | 12.322 | 115.29 | 99.45 | 94.22 | -51066.650 kJ/mol | 2.62% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.150 | 11.771 | 12.730 | 115.42 | 100.26 | 95.19 | -459.409 eV | 3.35% | 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.