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) | 7.731 | 10.789 | 64.297 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.608 | 10.758 | 63.430 | 90.00 | 90.00 | 90.00 | -3661.399 eV | 0.54% | Download CIF |
| MACE-OFF | P212121 (19) | 7.395 | 10.532 | 64.080 | 90.00 | 90.00 | 90.00 | -390054.821 kJ/mol | 1.18% | Download CIF |
| UMA Best | P212121 (19) | 7.644 | 10.749 | 64.175 | 90.00 | 90.00 | 90.00 | -3643.480 eV | 0.28% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.622 | 10.771 | 63.250 | 90.00 | 90.00 | 90.00 | -3661.393 eV | 0.54% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.491 | 10.446 | 63.511 | 90.00 | 90.00 | 90.00 | -390055.067 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.716 | 10.694 | 63.795 | 90.00 | 90.00 | 90.00 | -3643.076 eV | 0.31% | 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.