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 | P21 (4) | 7.591 | 25.778 | 9.437 | 90.00 | 107.02 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.278 | 25.457 | 9.083 | 90.00 | 105.89 | 90.00 | -1133.316 eV | 1.62% | Download CIF |
| MACE-OFF | P21 (4) | 7.379 | 25.485 | 9.362 | 90.00 | 106.76 | 90.00 | -110100.717 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21 (4) | 7.595 | 25.799 | 9.435 | 90.00 | 107.00 | 90.00 | -1130.243 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 7.245 | 25.593 | 9.033 | 90.00 | 106.72 | 90.00 | -1133.217 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.383 | 26.092 | 9.273 | 90.00 | 107.94 | 90.00 | -110100.568 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21 (4) | 7.498 | 26.192 | 9.314 | 90.00 | 107.92 | 90.00 | -1130.161 eV | 0.77% | 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.