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) | 13.581 | 8.659 | 24.036 | 90.00 | 95.24 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 13.795 | 8.235 | 23.617 | 90.00 | 96.42 | 90.00 | -1850.165 eV | 1.48% | Download CIF |
| MACE-OFF | C2/c (15) | 13.503 | 8.580 | 23.788 | 90.00 | 95.86 | 90.00 | -203087.027 kJ/mol | 0.48% | Download CIF |
| UMA Best | C2/c (15) | 13.596 | 8.666 | 24.049 | 90.00 | 95.25 | 90.00 | -1844.596 eV | 0.04% | Download CIF |
| GAFF+MACE | C2/c (15) | 13.899 | 8.348 | 24.011 | 90.00 | 95.66 | 90.00 | -1849.870 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 13.802 | 8.535 | 23.990 | 90.00 | 95.55 | 90.00 | -203086.615 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | C2 (5) | 13.828 | 8.630 | 24.486 | 90.00 | 94.95 | 90.00 | -1844.223 eV | 0.70% | 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.