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 | P21/c (14) | 11.990 | 13.558 | 8.580 | 90.00 | 96.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.787 | 12.900 | 8.776 | 90.00 | 93.25 | 90.00 | -905.398 eV | 1.80% | Download CIF |
| MACE-OFF | P21/c (14) | 11.812 | 13.441 | 8.456 | 90.00 | 98.73 | 90.00 | -123569.832 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 11.996 | 13.573 | 8.582 | 90.00 | 96.80 | 90.00 | -903.130 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.709 | 12.885 | 8.859 | 90.00 | 92.88 | 90.00 | -905.410 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.834 | 13.265 | 8.455 | 90.00 | 98.35 | 90.00 | -123569.840 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.032 | 13.390 | 8.462 | 90.00 | 97.10 | 90.00 | -903.077 eV | 0.53% | 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.