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) | 27.871 | 6.025 | 14.920 | 90.00 | 103.57 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 27.414 | 6.418 | 14.437 | 90.00 | 103.83 | 90.00 | -1704.543 eV | 1.93% | Download CIF |
| MACE-OFF | C2/c (15) | 27.159 | 6.092 | 14.132 | 90.00 | 103.94 | 90.00 | -174640.224 kJ/mol | 1.53% | Download CIF |
| UMA Best | C2/c (15) | 27.842 | 6.025 | 14.928 | 90.00 | 103.62 | 90.00 | -1699.118 eV | 0.03% | Download CIF |
| GAFF+MACE | C2/c (15) | 27.264 | 6.536 | 14.253 | 90.00 | 103.16 | 90.00 | -1704.592 eV | 2.56% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 26.603 | 6.383 | 13.756 | 90.00 | 102.35 | 90.00 | -174640.152 kJ/mol | 3.16% | Download CIF |
| GAFF+UMA | C2/c (15) | 27.350 | 6.313 | 14.821 | 90.00 | 102.88 | 90.00 | -1698.994 eV | 1.28% | 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.