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) | 11.251 | 11.001 | 12.750 | 90.00 | 114.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.903 | 10.886 | 12.850 | 90.00 | 115.43 | 90.00 | -978.148 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 11.079 | 10.886 | 12.534 | 90.00 | 116.70 | 90.00 | -124264.809 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 11.261 | 11.004 | 12.756 | 90.00 | 114.25 | 90.00 | -975.135 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.909 | 10.893 | 12.843 | 90.00 | 115.48 | 90.00 | -978.149 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.136 | 10.890 | 12.556 | 90.00 | 116.76 | 90.00 | -124264.771 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.306 | 11.051 | 12.662 | 90.00 | 115.19 | 90.00 | -975.130 eV | 0.36% | 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.