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) | 17.178 | 7.601 | 14.434 | 90.00 | 122.08 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 16.503 | 7.178 | 14.136 | 90.00 | 121.01 | 90.00 | -1027.053 eV | 2.03% | Download CIF |
| MACE-OFF | C2/c (15) | 16.588 | 7.493 | 14.166 | 90.00 | 121.62 | 90.00 | -152023.204 kJ/mol | 1.16% | Download CIF |
| UMA | C2/c (15) | 17.027 | 7.572 | 14.308 | 90.00 | 120.98 | 90.00 | -1023.781 eV | 0.46% | Download CIF |
| GAFF+MACE | C2/c (15) | 16.503 | 7.154 | 14.149 | 90.00 | 121.05 | 90.00 | -1027.056 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 16.705 | 7.488 | 14.127 | 90.00 | 123.03 | 90.00 | -152023.261 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 17.273 | 7.576 | 14.280 | 90.00 | 122.67 | 90.00 | -1023.755 eV | 0.38% | 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.