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 | P-1 (2) | 6.632 | 10.535 | 11.823 | 99.30 | 92.01 | 96.92 | - | - | Download CIF |
| MACE | P-1 (2) | 6.527 | 10.267 | 11.449 | 98.63 | 93.59 | 96.95 | -548.994 eV | 1.43% | Download CIF |
| MACE-OFF | P-1 (2) | 6.436 | 10.462 | 11.573 | 99.92 | 92.58 | 96.76 | -70228.886 kJ/mol | 1.08% | Download CIF |
| UMA Best | P-1 (2) | 6.625 | 10.497 | 11.821 | 99.28 | 91.98 | 96.90 | -546.228 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.485 | 10.308 | 11.405 | 100.12 | 93.89 | 94.51 | -548.959 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.458 | 10.457 | 11.455 | 101.69 | 91.32 | 92.74 | -70228.874 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.594 | 10.399 | 11.800 | 99.98 | 90.83 | 93.41 | -546.214 eV | 0.84% | 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.