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) | 13.407 | 5.375 | 9.213 | 90.00 | 91.12 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 12.857 | 5.494 | 9.620 | 90.00 | 93.80 | 90.00 | -430.157 eV | 2.04% | Download CIF |
| MACE-OFF | Cc (9) | 13.364 | 5.603 | 9.002 | 90.00 | 95.22 | 90.00 | -77071.943 kJ/mol | 1.52% | Download CIF |
| UMA Best | Cc (9) | 13.527 | 5.443 | 9.329 | 90.00 | 91.11 | 90.00 | -430.499 eV | 0.57% | Download CIF |
| GAFF+MACE | Cc (9) | 12.746 | 5.527 | 9.765 | 90.00 | 96.34 | 90.00 | -430.173 eV | 2.78% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 13.072 | 5.542 | 9.245 | 90.00 | 96.43 | 90.00 | -77071.935 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | Cc (9) | 13.362 | 5.507 | 9.408 | 90.00 | 92.19 | 90.00 | -430.483 eV | 0.92% | 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.