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) | 4.470 | 23.896 | 9.340 | 90.00 | 99.38 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 4.453 | 22.580 | 9.568 | 90.00 | 98.25 | 90.00 | -665.566 eV | 1.49% | Download CIF |
| MACE-OFF | Cc (9) | 4.314 | 23.824 | 9.239 | 90.00 | 102.02 | 90.00 | -74205.110 kJ/mol | 1.06% | Download CIF |
| UMA Best | Cc (9) | 4.471 | 23.914 | 9.345 | 90.00 | 99.34 | 90.00 | -663.517 eV | 0.03% | Download CIF |
| GAFF+MACE | Cc (9) | 4.535 | 25.009 | 8.685 | 90.00 | 99.41 | 90.00 | -664.881 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 4.457 | 24.286 | 8.509 | 90.00 | 95.22 | 90.00 | -74204.738 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | Cc (9) | 4.591 | 24.644 | 8.799 | 90.00 | 97.11 | 90.00 | -662.832 eV | 2.15% | 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.