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 | Pnma (62) | 6.184 | 13.171 | 13.704 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 6.010 | 13.289 | 13.816 | 90.00 | 90.00 | 90.00 | -686.311 eV | 0.75% | Download CIF |
| MACE-OFF | Pnma (62) | 6.251 | 12.568 | 13.217 | 90.00 | 90.00 | 90.00 | -126592.078 kJ/mol | 1.54% | Download CIF |
| UMA Best | Pnma (62) | 6.236 | 13.249 | 13.843 | 90.00 | 90.00 | 90.00 | -685.126 eV | 0.41% | Download CIF |
| GAFF+MACE | Pnma (62) | 5.930 | 13.360 | 13.953 | 90.00 | 90.00 | 90.00 | -686.326 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | Pnma (62) | 6.273 | 12.646 | 13.190 | 90.00 | 90.00 | 90.00 | -126592.067 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | Pnma (62) | 6.255 | 13.266 | 13.833 | 90.00 | 90.00 | 90.00 | -685.112 eV | 0.47% | 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.