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) | 6.728 | 11.292 | 17.390 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.381 | 10.932 | 17.203 | 90.00 | 90.00 | 90.00 | -864.693 eV | 1.57% | Download CIF |
| MACE-OFF | P212121 (19) | 6.818 | 11.215 | 17.218 | 90.00 | 90.00 | 90.00 | -137165.270 kJ/mol | 0.50% | Download CIF |
| UMA Best | P212121 (19) | 6.747 | 11.397 | 17.618 | 90.00 | 90.00 | 90.00 | -862.068 eV | 0.42% | Download CIF |
| GAFF+MACE | Pnma (62) | 17.390 | 10.926 | 6.451 | 90.00 | 90.00 | 90.00 | -864.237 eV | 37.44% | Download CIF |
| GAFF+MACE-OFF | Pnma (62) | 16.983 | 11.274 | 6.922 | 90.00 | 90.00 | 90.00 | -137165.261 kJ/mol | 35.46% | Download CIF |
| GAFF+UMA | Pnma (62) | 17.427 | 11.419 | 6.812 | 90.00 | 90.00 | 90.00 | -862.031 eV | 36.83% | 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.