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) | 7.639 | 16.618 | 17.779 | 112.29 | 94.33 | 92.52 | - | - | Download CIF |
| MACE | P-1 (2) | 7.594 | 16.234 | 17.244 | 67.83 | 89.97 | 83.79 | -1327.178 eV | 6.31% | Download CIF |
| MACE-OFF | P-1 (2) | 7.328 | 16.582 | 17.551 | 112.44 | 94.99 | 92.42 | -149245.550 kJ/mol | 1.01% | Download CIF |
| UMA Best | P-1 (2) | 7.560 | 16.614 | 17.671 | 112.25 | 94.67 | 92.29 | -1321.350 eV | 0.33% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.874 | 15.683 | 16.802 | 70.34 | 89.93 | 84.52 | -1327.087 eV | 7.40% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.447 | 15.705 | 17.658 | 110.92 | 93.00 | 96.71 | -149245.673 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.750 | 15.784 | 17.925 | 111.08 | 92.98 | 96.93 | -1321.108 eV | 1.86% | 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.