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) | 6.637 | 7.646 | 13.823 | 75.81 | 77.63 | 88.38 | - | - | Download CIF |
| MACE | P-1 (2) | 6.528 | 7.913 | 13.711 | 103.21 | 100.05 | 90.45 | -445.219 eV | 5.80% | Download CIF |
| MACE-OFF | P-1 (2) | 6.250 | 7.915 | 13.740 | 105.58 | 97.22 | 94.72 | -60842.904 kJ/mol | 6.81% | Download CIF |
| UMA Best | P-1 (2) | 6.642 | 7.649 | 13.857 | 75.80 | 77.63 | 88.33 | -443.416 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.469 | 8.011 | 13.731 | 102.53 | 100.52 | 90.51 | -445.204 eV | 6.12% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.285 | 7.824 | 13.920 | 73.73 | 79.14 | 85.52 | -60842.888 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.711 | 7.518 | 13.821 | 98.35 | 102.76 | 90.89 | -443.384 eV | 5.12% | 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.