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 | Pna21 (33) | 19.632 | 5.758 | 18.713 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 19.236 | 5.994 | 17.384 | 90.00 | 90.00 | 90.00 | -1446.787 eV | 2.20% | Download CIF |
| MACE-OFF | Pna21 (33) | 19.385 | 5.664 | 18.333 | 90.00 | 90.00 | 90.00 | -149770.289 kJ/mol | 0.82% | Download CIF |
| UMA Best | Pna21 (33) | 19.637 | 5.759 | 18.716 | 90.00 | 90.00 | 90.00 | -1442.146 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 18.714 | 6.343 | 17.179 | 90.00 | 90.00 | 90.00 | -1446.227 eV | 3.84% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 18.693 | 6.125 | 17.442 | 90.00 | 90.00 | 90.00 | -149769.723 kJ/mol | 2.99% | Download CIF |
| GAFF+UMA | Pna21 (33) | 19.003 | 6.203 | 17.821 | 90.00 | 90.00 | 90.00 | -1441.446 eV | 2.62% | 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.