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) | 7.233 | 10.476 | 15.700 | 75.69 | 87.12 | 80.71 | - | - | Download CIF |
| MACE | P-1 (2) | 7.063 | 10.373 | 15.621 | 74.95 | 86.46 | 83.19 | -730.014 eV | 1.00% | Download CIF |
| MACE-OFF | P-1 (2) | 7.156 | 10.322 | 15.552 | 75.02 | 86.77 | 80.45 | -82283.890 kJ/mol | 0.70% | Download CIF |
| UMA Best | P-1 (2) | 7.238 | 10.480 | 15.712 | 75.67 | 87.13 | 80.74 | -727.394 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.083 | 10.081 | 15.833 | 74.89 | 85.15 | 84.48 | -730.030 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.550 | 9.697 | 15.584 | 73.35 | 87.11 | 81.12 | -82283.892 kJ/mol | 2.35% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.674 | 9.841 | 15.795 | 72.96 | 86.48 | 81.13 | -727.334 eV | 2.48% | 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.