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) | 10.070 | 10.883 | 26.295 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.839 | 10.918 | 25.169 | 90.00 | 90.00 | 90.00 | -2001.757 eV | 1.15% | Download CIF |
| MACE-OFF | P212121 (19) | 10.046 | 10.826 | 26.017 | 90.00 | 90.00 | 90.00 | -180416.587 kJ/mol | 0.30% | Download CIF |
| UMA Best | P212121 (19) | 10.072 | 10.886 | 26.299 | 90.00 | 90.00 | 90.00 | -1993.599 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.793 | 10.879 | 25.389 | 90.00 | 90.00 | 90.00 | -2001.130 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.985 | 10.726 | 25.934 | 90.00 | 90.00 | 90.00 | -180416.611 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.036 | 10.842 | 26.433 | 90.00 | 90.00 | 90.00 | -1993.385 eV | 0.21% | 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.