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) | 9.032 | 12.288 | 13.054 | 63.88 | 83.80 | 88.33 | - | - | Download CIF |
| MACE | P-1 (2) | 9.376 | 11.524 | 12.223 | 63.82 | 85.52 | 87.52 | -857.563 eV | 2.97% | Download CIF |
| MACE-OFF | P-1 (2) | 8.944 | 11.876 | 12.770 | 64.18 | 84.06 | 87.01 | -104526.422 kJ/mol | 1.26% | Download CIF |
| UMA Best | P-1 (2) | 8.989 | 12.235 | 13.038 | 63.50 | 84.33 | 87.60 | -853.252 eV | 0.32% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.418 | 11.439 | 12.205 | 64.92 | 84.01 | 86.87 | -857.540 eV | 3.20% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.152 | 11.708 | 12.350 | 67.82 | 80.58 | 85.88 | -104526.395 kJ/mol | 2.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.254 | 11.925 | 12.692 | 66.83 | 80.65 | 86.19 | -853.111 eV | 2.13% | 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.