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 | C2/c (15) | 52.118 | 5.477 | 19.354 | 90.00 | 110.57 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 52.618 | 5.354 | 19.087 | 90.00 | 110.78 | 90.00 | -3425.599 eV | 0.78% | Download CIF |
| MACE-OFF | C2/c (15) | 51.449 | 5.366 | 19.252 | 90.00 | 110.68 | 90.00 | -346607.570 kJ/mol | 0.65% | Download CIF |
| UMA Best | C2/c (15) | 52.125 | 5.478 | 19.360 | 90.00 | 110.57 | 90.00 | -3413.466 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 52.882 | 5.313 | 19.080 | 90.00 | 110.65 | 90.00 | -3425.590 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 52.651 | 5.302 | 19.362 | 90.00 | 111.57 | 90.00 | -346607.235 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | C2/c (15) | 53.011 | 5.418 | 19.423 | 90.00 | 110.97 | 90.00 | -3413.217 eV | 0.56% | 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.