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) | 6.311 | 9.371 | 30.764 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.203 | 9.831 | 28.590 | 90.00 | 90.00 | 90.00 | -1244.883 eV | 2.28% | Download CIF |
| MACE-OFF | P212121 (19) | 6.180 | 9.123 | 30.193 | 90.00 | 90.00 | 90.00 | -126988.773 kJ/mol | 1.10% | Download CIF |
| UMA Best | P212121 (19) | 6.313 | 9.372 | 30.767 | 90.00 | 90.00 | 90.00 | -1239.780 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.210 | 9.857 | 28.517 | 90.00 | 90.00 | 90.00 | -1244.869 eV | 2.35% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.196 | 9.023 | 30.490 | 90.00 | 90.00 | 90.00 | -126988.573 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.313 | 9.438 | 30.538 | 90.00 | 90.00 | 90.00 | -1239.565 eV | 0.25% | 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.