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 | P1 (1) | 8.575 | 12.150 | 21.832 | 82.00 | 84.54 | 89.89 | - | - | Download CIF |
| MACE | P1 (1) | 8.405 | 11.419 | 22.166 | 82.59 | 84.82 | 89.89 | -1523.168 eV | 1.67% | Download CIF |
| MACE-OFF | P1 (1) | 8.400 | 11.802 | 21.703 | 82.15 | 84.57 | 89.79 | -146412.715 kJ/mol | 0.94% | Download CIF |
| UMA Best | P1 (1) | 8.491 | 12.095 | 21.824 | 82.04 | 84.56 | 89.83 | -1516.080 eV | 0.26% | Download CIF |
| GAFF+MACE | P1 (1) | 8.558 | 11.488 | 21.660 | 82.40 | 85.04 | 89.55 | -1522.994 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 8.571 | 11.553 | 21.450 | 82.23 | 85.03 | 89.46 | -146412.742 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P1 (1) | 8.675 | 11.841 | 21.557 | 82.12 | 85.06 | 89.46 | -1515.976 eV | 0.93% | 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.