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) | 11.673 | 12.058 | 13.711 | 96.39 | 100.99 | 104.61 | - | - | Download CIF |
| MACE | P-1 (2) | 11.412 | 12.050 | 13.411 | 96.39 | 99.54 | 103.11 | -1196.381 eV | 1.02% | Download CIF |
| MACE-OFF | P-1 (2) | 11.592 | 11.750 | 13.492 | 96.73 | 101.29 | 104.29 | -148752.861 kJ/mol | 0.90% | Download CIF |
| UMA Best | P-1 (2) | 11.660 | 12.047 | 13.692 | 96.42 | 100.95 | 104.48 | -1192.535 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.511 | 11.726 | 13.397 | 95.88 | 99.76 | 101.58 | -1196.474 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.152 | 11.609 | 13.662 | 100.25 | 96.18 | 101.76 | -148752.931 kJ/mol | 2.49% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.462 | 11.685 | 13.686 | 100.47 | 96.14 | 101.89 | -1192.468 eV | 1.93% | 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.