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 | Pc (7) | 6.101 | 12.450 | 9.008 | 90.00 | 93.27 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 5.963 | 12.444 | 8.951 | 90.00 | 92.32 | 90.00 | -440.328 eV | 0.58% | Download CIF |
| MACE-OFF | Pc (7) | 6.052 | 12.785 | 8.269 | 90.00 | 95.07 | 90.00 | -48689.644 kJ/mol | 2.11% | Download CIF |
| UMA Best | Pc (7) | 6.105 | 12.466 | 9.008 | 90.00 | 93.30 | 90.00 | -439.183 eV | 0.03% | Download CIF |
| GAFF+MACE | Pc (7) | 5.475 | 13.042 | 9.447 | 90.00 | 95.93 | 90.00 | -440.350 eV | 3.56% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 5.934 | 13.042 | 8.264 | 90.00 | 96.06 | 90.00 | -48689.673 kJ/mol | 2.88% | Download CIF |
| GAFF+UMA | Pc (7) | 5.557 | 13.067 | 9.418 | 90.00 | 98.35 | 90.00 | -439.107 eV | 3.54% | 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.