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) | 10.314 | 10.659 | 18.580 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.997 | 10.372 | 18.628 | 90.00 | 90.00 | 90.00 | -1289.464 eV | 1.00% | Download CIF |
| MACE-OFF | P212121 (19) | 10.042 | 10.546 | 18.121 | 90.00 | 90.00 | 90.00 | -143785.841 kJ/mol | 1.03% | Download CIF |
| UMA Best | P212121 (19) | 10.291 | 10.646 | 18.550 | 90.00 | 90.00 | 90.00 | -1283.522 eV | 0.08% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.037 | 10.105 | 19.097 | 90.00 | 90.00 | 90.00 | -1289.486 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.050 | 10.262 | 18.379 | 90.00 | 90.00 | 90.00 | -143785.756 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.206 | 10.268 | 18.773 | 90.00 | 90.00 | 90.00 | -1283.499 eV | 0.96% | 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.