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) | 18.618 | 10.606 | 21.163 | 90.00 | 96.59 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.740 | 10.314 | 20.553 | 90.00 | 95.97 | 90.00 | -2758.735 eV | 1.11% | Download CIF |
| MACE-OFF | C2/c (15) | 18.537 | 10.436 | 20.293 | 90.00 | 94.08 | 90.00 | -324076.797 kJ/mol | 1.26% | Download CIF |
| UMA Best | C2/c (15) | 18.667 | 10.556 | 20.837 | 90.00 | 94.91 | 90.00 | -2748.201 eV | 0.53% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.710 | 10.304 | 20.597 | 90.00 | 95.94 | 90.00 | -2758.711 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.508 | 10.168 | 20.662 | 90.00 | 94.44 | 90.00 | -324076.993 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | C2/c (15) | 18.656 | 10.330 | 21.071 | 90.00 | 94.37 | 90.00 | -2748.393 eV | 0.75% | 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.