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 | P2/c (13) | 9.451 | 8.546 | 13.333 | 90.00 | 119.32 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 9.294 | 8.410 | 13.083 | 90.00 | 120.11 | 90.00 | -631.502 eV | 0.93% | Download CIF |
| MACE-OFF | P2/c (13) | 9.268 | 8.425 | 13.026 | 90.00 | 118.46 | 90.00 | -74581.798 kJ/mol | 1.02% | Download CIF |
| UMA Best | P2/c (13) | 9.486 | 8.582 | 13.430 | 90.00 | 119.32 | 90.00 | -632.356 eV | 0.26% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.439 | 9.324 | 11.506 | 104.69 | 90.12 | 90.55 | -631.461 eV | 9.70% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.430 | 9.356 | 11.728 | 73.36 | 89.90 | 89.55 | -74581.695 kJ/mol | 9.69% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.572 | 9.527 | 12.113 | 75.06 | 89.92 | 89.38 | -632.301 eV | 9.15% | 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.