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) | 5.764 | 9.393 | 23.151 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.517 | 9.518 | 22.398 | 90.00 | 90.00 | 90.00 | -846.376 eV | 1.48% | Download CIF |
| MACE-OFF | P212121 (19) | 5.572 | 8.744 | 23.417 | 90.00 | 90.00 | 90.00 | -99570.711 kJ/mol | 1.90% | Download CIF |
| UMA Best | P212121 (19) | 5.700 | 9.305 | 23.230 | 90.00 | 90.00 | 90.00 | -843.775 eV | 0.40% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.294 | 9.689 | 22.484 | 90.00 | 90.00 | 90.00 | -846.325 eV | 2.36% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.544 | 8.712 | 23.487 | 90.00 | 90.00 | 90.00 | -99570.716 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.632 | 9.705 | 22.656 | 90.00 | 90.00 | 90.00 | -843.612 eV | 1.29% | 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.