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) | 8.821 | 19.259 | 20.220 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.761 | 19.360 | 19.949 | 90.00 | 90.00 | 90.00 | -2280.308 eV | 0.42% | Download CIF |
| MACE-OFF | P212121 (19) | 8.811 | 19.028 | 19.651 | 90.00 | 90.00 | 90.00 | -253241.529 kJ/mol | 0.69% | Download CIF |
| UMA Best | P212121 (19) | 8.823 | 19.262 | 20.223 | 90.00 | 90.00 | 90.00 | -2272.376 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.720 | 19.226 | 20.231 | 90.00 | 90.00 | 90.00 | -2280.090 eV | 0.23% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.738 | 18.707 | 20.072 | 90.00 | 90.00 | 90.00 | -253241.388 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.722 | 18.951 | 20.836 | 90.00 | 90.00 | 90.00 | -2271.821 eV | 0.96% | 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.