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) | 8.441 | 10.246 | 10.610 | 66.37 | 80.90 | 74.93 | - | - | Download CIF |
| MACE | P-1 (2) | 8.371 | 10.137 | 10.659 | 65.95 | 81.05 | 75.25 | -578.027 eV | 0.47% | Download CIF |
| MACE-OFF | P-1 (2) | 8.200 | 10.065 | 10.316 | 66.69 | 81.15 | 74.41 | -62434.585 kJ/mol | 1.33% | Download CIF |
| UMA Best | P-1 (2) | 8.445 | 10.248 | 10.612 | 66.38 | 80.89 | 74.90 | -575.247 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.412 | 9.826 | 11.226 | 64.16 | 83.69 | 75.75 | -578.098 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.246 | 9.974 | 10.442 | 65.99 | 80.62 | 73.74 | -62434.592 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.494 | 10.022 | 10.726 | 66.85 | 80.86 | 74.51 | -575.206 eV | 0.74% | 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.