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) | 11.495 | 9.281 | 17.236 | 90.00 | 95.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.943 | 9.353 | 17.165 | 90.00 | 90.38 | 90.00 | -1228.032 eV | 1.50% | Download CIF |
| MACE-OFF | P21/c (14) | 11.220 | 9.074 | 16.990 | 90.00 | 92.52 | 90.00 | -133170.367 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 11.509 | 9.285 | 17.248 | 90.00 | 95.82 | 90.00 | -1222.164 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.680 | 9.591 | 16.218 | 90.00 | 98.79 | 90.00 | -1227.224 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.685 | 9.059 | 16.507 | 90.00 | 98.13 | 90.00 | -133170.182 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.034 | 9.535 | 16.430 | 90.00 | 100.46 | 90.00 | -1221.867 eV | 2.44% | 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.