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 | P212121 (19) | 9.432 | 12.497 | 14.299 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.726 | 11.529 | 13.832 | 90.00 | 90.00 | 90.00 | -1139.315 eV | 2.35% | Download CIF |
| MACE-OFF | P212121 (19) | 9.422 | 12.446 | 13.735 | 90.00 | 90.00 | 90.00 | -149048.059 kJ/mol | 0.74% | Download CIF |
| UMA Best | P212121 (19) | 9.422 | 12.479 | 14.287 | 90.00 | 90.00 | 90.00 | -1132.868 eV | 0.06% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.731 | 11.449 | 13.953 | 90.00 | 90.00 | 90.00 | -1139.304 eV | 2.33% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.505 | 12.419 | 13.571 | 90.00 | 90.00 | 90.00 | -149048.077 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.462 | 12.390 | 14.127 | 90.00 | 90.00 | 90.00 | -1132.867 eV | 0.40% | 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.