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) | 6.070 | 9.769 | 11.251 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.920 | 9.478 | 10.620 | 90.00 | 90.00 | 90.00 | -409.202 eV | 1.84% | Download CIF |
| MACE-OFF | P212121 (19) | 6.091 | 9.211 | 10.938 | 90.00 | 90.00 | 90.00 | -73913.214 kJ/mol | 1.47% | Download CIF |
| UMA Best | P212121 (19) | 6.072 | 9.770 | 11.252 | 90.00 | 90.00 | 90.00 | -406.824 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.732 | 10.202 | 10.658 | 90.00 | 90.00 | 90.00 | -409.246 eV | 2.54% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.981 | 9.359 | 10.736 | 90.00 | 90.00 | 90.00 | -73913.171 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.976 | 9.641 | 11.218 | 90.00 | 90.00 | 90.00 | -406.756 eV | 0.52% | 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.