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) | 7.196 | 12.170 | 26.069 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.309 | 12.005 | 25.553 | 90.00 | 90.00 | 90.00 | -1558.311 eV | 0.82% | Download CIF |
| MACE-OFF | P212121 (19) | 6.937 | 12.010 | 25.835 | 90.00 | 90.00 | 90.00 | -166235.516 kJ/mol | 0.97% | Download CIF |
| UMA Best | P212121 (19) | 7.196 | 12.174 | 26.077 | 90.00 | 90.00 | 90.00 | -1551.050 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.775 | 11.672 | 24.899 | 90.00 | 90.00 | 90.00 | -1558.630 eV | 2.77% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.840 | 12.066 | 26.070 | 90.00 | 90.00 | 90.00 | -166235.503 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.074 | 12.242 | 26.493 | 90.00 | 90.00 | 90.00 | -1550.891 eV | 0.65% | 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.