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) | 13.280 | 20.497 | 4.924 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 12.483 | 19.792 | 5.044 | 90.00 | 90.00 | 90.00 | -796.524 eV | 1.98% | Download CIF |
| MACE-OFF | Fdd2 (43) | 12.604 | 22.010 | 4.986 | 90.00 | 90.00 | 90.00 | -163929.624 kJ/mol | 2.29% | Download CIF |
| UMA Best | Fdd2 (43) | 13.540 | 21.215 | 5.057 | 90.00 | 90.00 | 90.00 | -789.391 eV | 1.36% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 12.440 | 19.718 | 5.074 | 90.00 | 90.00 | 90.00 | -398.258 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 12.754 | 21.800 | 4.985 | 90.00 | 90.00 | 90.00 | -81964.804 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 13.779 | 21.011 | 5.019 | 90.00 | 90.00 | 90.00 | -394.687 eV | 1.36% | 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.