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) | 7.419 | 11.679 | 7.447 | 90.00 | 110.63 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 7.174 | 11.631 | 7.471 | 90.00 | 111.50 | 90.00 | -399.991 eV | 0.75% | Download CIF |
| MACE-OFF | Pc (7) | 6.884 | 9.835 | 7.102 | 90.00 | 104.43 | 90.00 | -43171.658 kJ/mol | 5.18% | Download CIF |
| UMA Best | Pc (7) | 7.304 | 11.546 | 7.470 | 90.00 | 110.71 | 90.00 | -398.063 eV | 0.51% | Download CIF |
| GAFF+MACE | Pc (7) | 7.056 | 11.498 | 7.567 | 90.00 | 109.39 | 90.00 | -399.997 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 7.311 | 10.417 | 7.671 | 90.00 | 109.55 | 90.00 | -43601.512 kJ/mol | 2.65% | Download CIF |
| GAFF+UMA | Pc (7) | 7.308 | 11.310 | 7.595 | 90.00 | 110.13 | 90.00 | -398.063 eV | 1.15% | 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.