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 (4) | 10.972 | 11.210 | 14.531 | 90.00 | 106.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.799 | 10.254 | 14.750 | 90.00 | 109.60 | 90.00 | -1178.282 eV | 3.24% | Download CIF |
| MACE-OFF | P21/c (14) | 10.274 | 9.782 | 14.996 | 90.00 | 103.90 | 90.00 | -121338.015 kJ/mol | 3.93% | Download CIF |
| UMA | P21 (4) | 11.149 | 11.147 | 14.590 | 90.00 | 112.17 | 90.00 | -1171.891 eV | 0.98% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.989 | 10.990 | 14.244 | 90.00 | 102.17 | 90.00 | -1178.125 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.621 | 11.304 | 14.270 | 90.00 | 109.78 | 90.00 | -122617.059 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 10.981 | 11.245 | 14.474 | 90.00 | 108.25 | 90.00 | -1171.805 eV | 0.32% | 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.