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) | 3.692 | 9.442 | 15.467 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 3.677 | 9.309 | 15.653 | 90.00 | 91.65 | 90.00 | -356.400 eV | 0.66% | Download CIF |
| MACE-OFF Best | Pc (7) | 3.693 | 9.442 | 15.490 | 90.00 | 90.04 | 90.00 | -47508.522 kJ/mol | 0.03% | Download CIF |
| UMA | Pc (7) | 3.705 | 9.463 | 15.487 | 90.00 | 90.00 | 90.00 | -354.869 eV | 0.11% | Download CIF |
| GAFF+MACE | Pc (7) | 3.652 | 9.205 | 15.836 | 90.00 | 93.79 | 90.00 | -356.398 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 3.730 | 8.953 | 15.953 | 90.00 | 90.23 | 90.00 | -47508.563 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | Pc (7) | 3.823 | 9.405 | 15.675 | 90.00 | 90.55 | 90.00 | -354.876 eV | 0.93% | 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.