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) | 5.570 | 7.414 | 33.237 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.646 | 7.586 | 32.544 | 90.00 | 90.00 | 90.00 | -964.407 eV | 0.96% | Download CIF |
| MACE-OFF | P212121 (19) | 5.425 | 7.100 | 33.276 | 90.00 | 90.00 | 90.00 | -107981.278 kJ/mol | 1.16% | Download CIF |
| UMA Best | P212121 (19) | 5.572 | 7.417 | 33.254 | 90.00 | 90.00 | 90.00 | -961.529 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.649 | 7.151 | 33.456 | 90.00 | 90.00 | 90.00 | -963.542 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.321 | 7.051 | 33.714 | 90.00 | 90.00 | 90.00 | -107981.161 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.493 | 7.304 | 34.088 | 90.00 | 90.00 | 90.00 | -961.320 eV | 0.91% | 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.