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) | 6.050 | 10.573 | 15.677 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.875 | 10.551 | 14.980 | 90.00 | 90.00 | 90.00 | -690.609 eV | 1.26% | Download CIF |
| MACE-OFF | P212121 (19) | 5.880 | 10.367 | 15.435 | 90.00 | 90.00 | 90.00 | -77073.025 kJ/mol | 1.05% | Download CIF |
| UMA Best | P212121 (19) | 6.052 | 10.578 | 15.680 | 90.00 | 90.00 | 90.00 | -686.830 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.753 | 10.728 | 14.940 | 90.00 | 90.00 | 90.00 | -690.589 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.877 | 10.464 | 15.322 | 90.00 | 90.00 | 90.00 | -77072.963 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.027 | 10.659 | 15.531 | 90.00 | 90.00 | 90.00 | -686.686 eV | 0.35% | 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.