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) | 5.733 | 7.607 | 10.450 | 96.97 | 104.85 | 109.68 | - | - | Download CIF |
| MACE | P-1 (2) | 5.776 | 7.511 | 10.456 | 99.83 | 101.63 | 111.81 | -272.154 eV | 1.11% | Download CIF |
| MACE-OFF | P-1 (2) | 5.633 | 7.570 | 10.377 | 96.72 | 105.28 | 109.28 | -37372.297 kJ/mol | 0.59% | Download CIF |
| UMA Best | P-1 (2) | 5.765 | 7.634 | 10.495 | 96.91 | 104.82 | 109.77 | -270.786 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.309 | 7.432 | 8.925 | 100.78 | 95.93 | 100.46 | -272.061 eV | 6.52% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.621 | 7.573 | 8.313 | 110.61 | 91.75 | 99.75 | -37372.301 kJ/mol | 9.46% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.306 | 7.645 | 9.059 | 108.01 | 94.86 | 95.41 | -270.557 eV | 7.24% | 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.