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) | 9.771 | 10.428 | 30.893 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.642 | 10.308 | 30.170 | 90.00 | 90.00 | 90.00 | -2288.783 eV | 0.80% | Download CIF |
| MACE-OFF | P212121 (19) | 9.646 | 10.200 | 30.457 | 90.00 | 90.00 | 90.00 | -257816.998 kJ/mol | 0.81% | Download CIF |
| UMA Best | P212121 (19) | 9.772 | 10.428 | 30.893 | 90.00 | 90.00 | 90.00 | -2276.036 eV | 0.00% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.762 | 10.233 | 30.160 | 90.00 | 90.00 | 90.00 | -2289.041 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.708 | 10.231 | 30.363 | 90.00 | 90.00 | 90.00 | -257816.757 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.876 | 10.354 | 30.831 | 90.00 | 90.00 | 90.00 | -2275.793 eV | 0.33% | 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.