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 | P21/c (14) | 12.287 | 20.597 | 6.399 | 90.00 | 90.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.233 | 19.920 | 6.182 | 90.00 | 90.50 | 90.00 | -1149.042 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 10.920 | 21.742 | 6.392 | 90.00 | 91.88 | 90.00 | -162428.331 kJ/mol | 2.94% | Download CIF |
| UMA Best | P21/c (14) | 12.286 | 20.987 | 6.462 | 90.00 | 90.84 | 90.00 | -1144.078 eV | 0.53% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.199 | 12.211 | 19.918 | 90.00 | 90.00 | 90.00 | -1149.041 eV | 50.29% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.549 | 11.765 | 20.797 | 90.00 | 90.00 | 90.00 | -162427.366 kJ/mol | 52.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.063 | 21.407 | 6.622 | 90.00 | 90.00 | 90.00 | -1143.597 eV | 1.58% | 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.