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) | 3.749 | 10.286 | 17.238 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 3.757 | 10.231 | 17.214 | 90.00 | 90.00 | 90.00 | -473.194 eV | 0.15% | Download CIF |
| MACE-OFF | P212121 (19) | 3.664 | 9.823 | 17.220 | 90.00 | 90.00 | 90.00 | -59636.332 kJ/mol | 1.15% | Download CIF |
| UMA | P212121 (19) | 3.728 | 10.196 | 17.075 | 90.00 | 90.00 | 90.00 | -470.712 eV | 0.40% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.325 | 9.427 | 16.718 | 90.00 | 90.00 | 90.00 | -472.884 eV | 4.45% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.781 | 7.994 | 17.117 | 90.00 | 90.00 | 90.00 | -59636.276 kJ/mol | 8.42% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.105 | 7.991 | 17.085 | 90.00 | 90.00 | 90.00 | -469.946 eV | 9.89% | 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.