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 | P21/c (14) | 6.390 | 9.688 | 14.824 | 90.00 | 96.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.435 | 9.519 | 14.542 | 90.00 | 97.94 | 90.00 | -601.652 eV | 0.84% | Download CIF |
| MACE-OFF | P21/c (14) | 6.535 | 9.599 | 13.521 | 90.00 | 93.55 | 90.00 | -114541.307 kJ/mol | 2.29% | Download CIF |
| UMA Best | P21/c (14) | 6.447 | 9.744 | 14.912 | 90.00 | 96.78 | 90.00 | -599.136 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.972 | 10.433 | 13.705 | 90.00 | 90.02 | 90.00 | -601.284 eV | 4.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.516 | 9.629 | 13.537 | 90.00 | 93.33 | 90.00 | -114541.293 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.426 | 9.847 | 15.152 | 90.00 | 96.78 | 90.00 | -599.047 eV | 0.74% | 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.