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 | P-1 (2) | 9.324 | 10.445 | 12.090 | 82.29 | 89.08 | 75.02 | - | - | Download CIF |
| MACE | P-1 (2) | 9.271 | 10.134 | 12.102 | 98.13 | 90.54 | 103.25 | -773.959 eV | 4.82% | Download CIF |
| MACE-OFF | P-1 (2) | 9.112 | 10.059 | 12.185 | 98.46 | 90.02 | 104.70 | -79222.440 kJ/mol | 5.46% | Download CIF |
| UMA Best | P-1 (2) | 9.330 | 10.450 | 12.097 | 82.29 | 89.08 | 75.02 | -771.028 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.309 | 10.092 | 12.122 | 98.55 | 90.62 | 104.05 | -773.957 eV | 4.97% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.111 | 10.029 | 12.171 | 81.00 | 89.12 | 74.45 | -79222.448 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.264 | 10.387 | 12.127 | 81.26 | 88.86 | 74.43 | -771.032 eV | 0.42% | 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.