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) | 6.422 | 7.472 | 17.181 | 79.48 | 82.16 | 85.45 | - | - | Download CIF |
| MACE | P-1 (2) | 6.322 | 7.420 | 17.454 | 81.00 | 82.06 | 85.56 | -531.836 eV | 0.80% | Download CIF |
| MACE-OFF | P-1 (2) | 6.221 | 7.013 | 16.543 | 81.87 | 84.32 | 85.74 | -53981.831 kJ/mol | 2.61% | Download CIF |
| UMA Best | P-1 (2) | 6.414 | 7.464 | 17.186 | 79.58 | 82.17 | 85.48 | -530.852 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.496 | 6.998 | 17.756 | 97.33 | 95.55 | 91.51 | -531.758 eV | 5.26% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.386 | 6.674 | 17.155 | 95.91 | 94.63 | 90.55 | -53981.690 kJ/mol | 5.05% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.432 | 7.044 | 17.391 | 95.28 | 95.26 | 91.06 | -530.678 eV | 4.38% | 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.