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) | 10.185 | 9.956 | 20.819 | 90.00 | 98.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.255 | 10.045 | 20.491 | 90.00 | 99.91 | 90.00 | -1428.352 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 9.990 | 9.835 | 20.621 | 90.00 | 99.26 | 90.00 | -172686.540 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 10.187 | 9.958 | 20.823 | 90.00 | 98.73 | 90.00 | -1423.628 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.206 | 10.010 | 20.159 | 90.00 | 102.69 | 90.00 | -1428.231 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.081 | 10.042 | 20.011 | 90.00 | 98.49 | 90.00 | -172686.399 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.266 | 10.101 | 20.281 | 90.00 | 98.10 | 90.00 | -1423.618 eV | 0.87% | 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.