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 | P212121 (19) | 6.240 | 13.546 | 29.709 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.124 | 13.383 | 29.431 | 90.00 | 90.00 | 90.00 | -1531.664 eV | 0.67% | Download CIF |
| MACE-OFF | P212121 (19) | 6.117 | 13.254 | 29.274 | 90.00 | 90.00 | 90.00 | -170759.693 kJ/mol | 0.93% | Download CIF |
| UMA Best | P212121 (19) | 6.241 | 13.549 | 29.719 | 90.00 | 90.00 | 90.00 | -1525.946 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.057 | 13.423 | 28.899 | 90.00 | 90.00 | 90.00 | -1530.978 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.023 | 13.402 | 28.742 | 90.00 | 90.00 | 90.00 | -170759.424 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.090 | 13.581 | 29.053 | 90.00 | 90.00 | 90.00 | -1525.822 eV | 0.81% | 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.