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) | 5.870 | 11.980 | 10.843 | 90.00 | 94.75 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 6.541 | 11.751 | 9.168 | 90.00 | 101.51 | 90.00 | -496.823 eV | 5.43% | Download CIF |
| MACE-OFF | Cc (9) | 7.043 | 11.566 | 8.317 | 90.00 | 96.59 | 90.00 | -75949.532 kJ/mol | 7.96% | Download CIF |
| UMA Best | Cc (9) | 6.556 | 11.609 | 10.083 | 90.00 | 104.41 | 90.00 | -496.255 eV | 4.53% | Download CIF |
| GAFF+MACE | Cc (9) | 6.701 | 11.128 | 9.404 | 90.00 | 103.44 | 90.00 | -496.868 eV | 6.56% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 6.693 | 10.864 | 10.004 | 90.00 | 104.14 | 90.00 | -76316.568 kJ/mol | 6.05% | Download CIF |
| GAFF+UMA | Cc (9) | 6.557 | 11.609 | 10.076 | 90.00 | 104.35 | 90.00 | -496.254 eV | 4.54% | 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.