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 | Fdd2 (43) | 17.305 | 26.994 | 6.074 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 16.719 | 25.571 | 5.906 | 90.00 | 90.00 | 90.00 | -1763.822 eV | 1.90% | Download CIF |
| MACE-OFF | Fdd2 (43) | 17.312 | 26.528 | 5.884 | 90.00 | 90.00 | 90.00 | -312216.096 kJ/mol | 0.81% | Download CIF |
| UMA Best | Fdd2 (43) | 17.463 | 27.054 | 6.105 | 90.00 | 90.00 | 90.00 | -1735.936 eV | 0.27% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 16.961 | 25.641 | 5.920 | 90.00 | 90.00 | 90.00 | -881.850 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 5.902 | 17.400 | 13.893 | 90.00 | 102.21 | 90.00 | -156107.990 kJ/mol | 39.50% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 17.635 | 27.241 | 6.050 | 90.00 | 90.00 | 90.00 | -867.930 eV | 0.53% | 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.