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) | 9.521 | 9.679 | 15.613 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.323 | 9.573 | 14.760 | 90.00 | 90.00 | 90.00 | -939.881 eV | 1.44% | Download CIF |
| MACE-OFF | P212121 (19) | 9.181 | 9.656 | 15.254 | 90.00 | 90.00 | 90.00 | -103974.114 kJ/mol | 1.02% | Download CIF |
| UMA Best | P212121 (19) | 9.519 | 9.678 | 15.612 | 90.00 | 90.00 | 90.00 | -933.433 eV | 0.00% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.223 | 9.428 | 14.759 | 90.00 | 90.00 | 90.00 | -939.953 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.190 | 9.591 | 15.324 | 90.00 | 90.00 | 90.00 | -103974.051 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.473 | 9.557 | 15.553 | 90.00 | 90.00 | 90.00 | -933.356 eV | 0.36% | 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.