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) | 6.273 | 13.706 | 8.017 | 90.00 | 94.77 | 90.00 | - | - | Download CIF |
| MACE Best | Cc (9) | 6.354 | 13.882 | 8.130 | 90.00 | 94.74 | 90.00 | -460.817 eV | 0.67% | Download CIF |
| MACE-OFF | Cc (9) | 5.927 | 14.180 | 8.544 | 90.00 | 90.63 | 90.00 | -77620.416 kJ/mol | 2.98% | Download CIF |
| UMA | Cc (9) | 6.344 | 13.932 | 8.145 | 90.00 | 95.00 | 90.00 | -460.218 eV | 0.75% | Download CIF |
| GAFF+MACE | Cc (9) | 6.156 | 14.003 | 8.319 | 90.00 | 93.08 | 90.00 | -460.814 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 5.434 | 14.056 | 9.130 | 90.00 | 91.61 | 90.00 | -77620.366 kJ/mol | 5.26% | Download CIF |
| GAFF+UMA | Cc (9) | 5.917 | 14.051 | 8.625 | 90.00 | 92.32 | 90.00 | -460.207 eV | 2.86% | 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.