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 | Cc (9) | 10.388 | 10.865 | 12.845 | 90.00 | 100.66 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 10.754 | 10.513 | 12.567 | 90.00 | 92.75 | 90.00 | -1002.274 eV | 2.22% | Download CIF |
| MACE-OFF | Cc (9) | 10.191 | 10.839 | 12.520 | 90.00 | 93.10 | 90.00 | -112130.729 kJ/mol | 1.48% | Download CIF |
| UMA Best | Cc (9) | 10.388 | 10.860 | 12.846 | 90.00 | 100.65 | 90.00 | -998.052 eV | 0.01% | Download CIF |
| GAFF+MACE | Cc (9) | 10.647 | 10.567 | 12.599 | 90.00 | 91.83 | 90.00 | -1002.230 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 10.206 | 10.825 | 12.625 | 90.00 | 91.69 | 90.00 | -112130.651 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | Cc (9) | 10.629 | 10.823 | 12.772 | 90.00 | 93.71 | 90.00 | -997.946 eV | 1.19% | 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.