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) | 4.958 | 7.486 | 10.398 | 68.92 | 86.62 | 70.85 | - | - | Download CIF |
| MACE | P-1 (2) | 5.073 | 7.436 | 10.097 | 69.17 | 81.98 | 71.30 | -231.797 eV | 1.48% | Download CIF |
| MACE-OFF | P-1 (2) | 4.957 | 7.495 | 10.374 | 68.83 | 79.73 | 70.89 | -34057.251 kJ/mol | 0.71% | Download CIF |
| UMA Best | P-1 (2) | 4.998 | 7.515 | 10.467 | 68.98 | 86.64 | 70.75 | -230.983 eV | 0.33% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.395 | 7.003 | 9.731 | 72.98 | 82.94 | 74.14 | -231.844 eV | 4.64% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.947 | 7.532 | 10.340 | 104.03 | 100.70 | 108.95 | -34057.250 kJ/mol | 8.31% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.971 | 7.485 | 10.523 | 108.24 | 92.43 | 109.26 | -230.978 eV | 7.98% | 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.