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) | 14.844 | 4.573 | 11.814 | 90.00 | 95.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.875 | 4.452 | 11.886 | 90.00 | 91.79 | 90.00 | -548.077 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 14.357 | 4.399 | 11.456 | 90.00 | 93.42 | 90.00 | -60299.342 kJ/mol | 1.91% | Download CIF |
| UMA Best | P21/c (14) | 14.788 | 4.551 | 11.706 | 90.00 | 95.45 | 90.00 | -546.989 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.689 | 4.384 | 12.000 | 90.00 | 92.66 | 90.00 | -547.893 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.339 | 4.330 | 11.777 | 90.00 | 92.47 | 90.00 | -60299.301 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.564 | 4.435 | 12.112 | 90.00 | 93.78 | 90.00 | -546.913 eV | 1.43% | 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.