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) | 5.790 | 13.286 | 13.788 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.288 | 12.778 | 14.636 | 90.00 | 90.00 | 90.00 | -662.737 eV | 3.11% | Download CIF |
| MACE-OFF | P212121 (19) | 5.818 | 12.643 | 13.568 | 90.00 | 90.00 | 90.00 | -102129.765 kJ/mol | 1.15% | Download CIF |
| UMA Best | P212121 (19) | 5.794 | 13.288 | 13.797 | 90.00 | 90.00 | 90.00 | -659.330 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.399 | 11.330 | 17.617 | 90.00 | 90.00 | 90.00 | -662.236 eV | 8.21% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.083 | 12.229 | 13.477 | 90.00 | 90.00 | 90.00 | -102129.783 kJ/mol | 2.55% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.757 | 13.420 | 13.545 | 90.00 | 90.00 | 90.00 | -659.068 eV | 0.56% | 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.