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) | 5.494 | 8.742 | 9.507 | 70.20 | 78.28 | 89.60 | - | - | Download CIF |
| MACE | P-1 (2) | 5.136 | 8.605 | 9.461 | 70.75 | 80.87 | 89.96 | -271.817 eV | 1.75% | Download CIF |
| MACE-OFF | P-1 (2) | 5.314 | 8.515 | 9.434 | 68.60 | 77.63 | 88.92 | -35111.215 kJ/mol | 1.38% | Download CIF |
| UMA Best | P-1 (2) | 5.448 | 8.729 | 9.475 | 70.05 | 78.10 | 89.24 | -270.184 eV | 0.28% | Download CIF |
| GAFF+MACE | P1 (1) | 5.299 | 8.788 | 9.464 | 110.35 | 105.15 | 93.66 | -271.765 eV | 7.34% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.401 | 8.543 | 9.488 | 66.73 | 74.88 | 87.71 | -35111.223 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P1 (1) | 5.552 | 8.879 | 9.420 | 67.32 | 77.88 | 85.96 | -270.117 eV | 1.23% | 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.