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 | Fdd2 (43) | 16.309 | 46.035 | 11.011 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 15.636 | 45.850 | 10.970 | 90.00 | 90.00 | 90.00 | -5605.939 eV | 0.82% | Download CIF |
| MACE-OFF | Fdd2 (43) | 16.095 | 45.597 | 10.890 | 90.00 | 90.00 | 90.00 | -552007.880 kJ/mol | 0.56% | Download CIF |
| UMA Best | Fdd2 (43) | 16.310 | 46.036 | 11.011 | 90.00 | 90.00 | 90.00 | -5598.144 eV | 0.00% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 15.772 | 44.805 | 11.104 | 90.00 | 90.00 | 90.00 | -5605.826 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 16.182 | 44.316 | 10.930 | 90.00 | 90.00 | 90.00 | -552008.217 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 16.307 | 45.008 | 11.163 | 90.00 | 90.00 | 90.00 | -5597.474 eV | 0.61% | 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.