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 | Pnma (62) | 12.530 | 6.040 | 7.930 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 14.889 | 6.460 | 8.881 | 90.00 | 90.00 | 90.00 | -277.995 eV | 6.29% | Download CIF |
| MACE-OFF | Pnma (62) | 11.970 | 5.740 | 7.615 | 90.00 | 90.00 | 90.00 | -57214.359 kJ/mol | 2.23% | Download CIF |
| UMA | Pnma (62) | 12.472 | 5.959 | 7.921 | 90.00 | 90.00 | 90.00 | -279.221 eV | 0.32% | Download CIF |
| GAFF+MACE | Pnma (62) | 12.564 | 6.002 | 8.108 | 90.00 | 90.00 | 90.00 | -372.588 eV | 0.52% | Download CIF |
| GAFF+MACE-OFF | Pnma (62) | 12.751 | 5.883 | 7.778 | 90.00 | 90.00 | 90.00 | -57507.229 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA Best | Pnma (62) | 12.499 | 5.984 | 7.890 | 90.00 | 90.00 | 90.00 | -372.709 eV | 0.28% | 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.