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 | P1 (1) | 5.652 | 9.488 | 13.659 | 107.59 | 100.47 | 94.42 | - | - | Download CIF |
| MACE | P1 (1) | 5.382 | 9.123 | 13.340 | 71.11 | 78.75 | 84.93 | -431.895 eV | 8.09% | Download CIF |
| MACE-OFF | P1 (1) | 5.379 | 9.316 | 13.436 | 70.84 | 78.86 | 84.56 | -52521.858 kJ/mol | 7.70% | Download CIF |
| UMA Best | P1 (1) | 5.603 | 9.413 | 13.570 | 107.41 | 100.55 | 94.79 | -430.369 eV | 0.44% | Download CIF |
| GAFF+MACE | P1 (1) | 5.334 | 9.371 | 12.906 | 107.61 | 94.63 | 95.08 | -431.731 eV | 2.66% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.399 | 9.493 | 12.974 | 106.86 | 96.88 | 94.06 | -52521.778 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | P1 (1) | 5.504 | 9.690 | 12.968 | 107.15 | 95.72 | 93.85 | -430.328 eV | 2.17% | 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.