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) | 9.344 | 11.363 | 13.571 | 68.69 | 88.28 | 66.76 | - | - | Download CIF |
| MACE | P-1 (2) | 9.297 | 10.498 | 14.334 | 71.01 | 88.58 | 64.03 | -842.470 eV | 2.78% | Download CIF |
| MACE-OFF | P-1 (2) | 9.205 | 10.998 | 13.323 | 68.62 | 87.95 | 66.42 | -90498.717 kJ/mol | 1.16% | Download CIF |
| UMA Best | P-1 (2) | 9.340 | 11.214 | 13.480 | 68.70 | 87.88 | 66.70 | -839.158 eV | 0.38% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.491 | 10.089 | 14.130 | 108.70 | 93.22 | 112.38 | -842.361 eV | 11.20% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.336 | 10.615 | 13.538 | 110.97 | 92.14 | 111.45 | -90498.700 kJ/mol | 9.56% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.449 | 10.636 | 13.999 | 110.92 | 92.91 | 110.68 | -839.068 eV | 10.19% | 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.