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 | C2/c (15) | 16.697 | 9.923 | 10.258 | 90.00 | 117.88 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 16.025 | 10.193 | 10.077 | 90.00 | 116.66 | 90.00 | -990.546 eV | 1.53% | Download CIF |
| MACE-OFF | C2/c (15) | 16.661 | 9.917 | 10.104 | 90.00 | 118.61 | 90.00 | -120185.242 kJ/mol | 0.36% | Download CIF |
| UMA Best | C2/c (15) | 16.718 | 9.943 | 10.265 | 90.00 | 117.94 | 90.00 | -986.157 eV | 0.07% | Download CIF |
| GAFF+MACE | C2/c (15) | 16.096 | 10.068 | 10.126 | 90.00 | 116.93 | 90.00 | -495.265 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 16.792 | 9.746 | 10.027 | 90.00 | 118.35 | 90.00 | -60092.618 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | C2/c (15) | 16.770 | 9.783 | 10.305 | 90.00 | 118.56 | 90.00 | -493.074 eV | 0.45% | 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.