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 | C2/c (15) | 34.868 | 9.773 | 29.980 | 90.00 | 119.72 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 34.333 | 9.707 | 29.748 | 90.00 | 119.92 | 90.00 | -5698.438 eV | 0.52% | Download CIF |
| MACE-OFF | C2/c (15) | 32.992 | 9.756 | 29.880 | 90.00 | 120.23 | 90.00 | -640526.547 kJ/mol | 1.03% | Download CIF |
| UMA Best | C2/c (15) | 34.869 | 9.774 | 29.983 | 90.00 | 119.72 | 90.00 | -5680.183 eV | 0.00% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.492 | 17.809 | 25.842 | 81.57 | 80.99 | 80.36 | -2849.363 eV | 33.39% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.522 | 17.585 | 26.069 | 82.55 | 79.48 | 74.30 | -320262.967 kJ/mol | 33.48% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.666 | 18.192 | 26.416 | 93.63 | 100.54 | 105.40 | -2839.679 eV | 31.93% | 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.