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 | P212121 (19) | 9.205 | 10.559 | 22.288 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.119 | 10.417 | 22.237 | 90.00 | 90.00 | 90.00 | -1385.949 eV | 0.42% | Download CIF |
| MACE-OFF | P212121 (19) | 9.094 | 10.288 | 21.736 | 90.00 | 90.00 | 90.00 | -143590.978 kJ/mol | 1.04% | Download CIF |
| UMA Best | P212121 (19) | 9.219 | 10.518 | 22.226 | 90.00 | 90.00 | 90.00 | -1381.125 eV | 0.14% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.840 | 10.249 | 22.737 | 90.00 | 90.00 | 90.00 | -1386.041 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.742 | 10.289 | 22.271 | 90.00 | 90.00 | 90.00 | -143590.774 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.841 | 10.437 | 22.486 | 90.00 | 90.00 | 90.00 | -1380.618 eV | 1.00% | 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.