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 | Pc (7) | 6.400 | 3.773 | 26.454 | 90.00 | 95.79 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 6.408 | 3.809 | 26.189 | 90.00 | 94.74 | 90.00 | -442.535 eV | 0.44% | Download CIF |
| MACE-OFF | Pc (7) | 6.343 | 3.712 | 25.927 | 90.00 | 95.92 | 90.00 | -50697.094 kJ/mol | 0.76% | Download CIF |
| UMA Best | Pc (7) | 6.398 | 3.776 | 26.474 | 90.00 | 95.80 | 90.00 | -439.560 eV | 0.03% | Download CIF |
| GAFF+MACE | Pc (7) | 6.421 | 3.875 | 25.998 | 90.00 | 96.32 | 90.00 | -442.448 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 6.409 | 3.778 | 25.221 | 90.00 | 99.69 | 90.00 | -50697.123 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | Pc (7) | 6.340 | 3.936 | 26.213 | 90.00 | 100.40 | 90.00 | -439.479 eV | 1.45% | 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.