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 | P41212 (92) | 7.443 | 7.443 | 13.447 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P41212 (92) | 7.291 | 7.291 | 12.131 | 90.00 | 90.00 | 90.00 | -509.320 eV | 2.31% | Download CIF |
| MACE-OFF | P41212 (92) | 7.374 | 7.374 | 12.682 | 90.00 | 90.00 | 90.00 | -66072.158 kJ/mol | 1.26% | Download CIF |
| UMA | P41212 (92) | 7.419 | 7.419 | 13.382 | 90.00 | 90.00 | 90.00 | -506.296 eV | 0.19% | Download CIF |
| GAFF+MACE | P41212 (92) | 7.303 | 7.303 | 12.059 | 90.00 | 90.00 | 90.00 | -509.324 eV | 2.35% | Download CIF |
| GAFF+MACE-OFF | P41212 (92) | 7.386 | 7.386 | 12.603 | 90.00 | 90.00 | 90.00 | -66072.152 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA Best | P41212 (92) | 7.434 | 7.434 | 13.333 | 90.00 | 90.00 | 90.00 | -506.286 eV | 0.18% | 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.