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 | Cc (9) | 9.305 | 20.218 | 7.435 | 90.00 | 122.00 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 9.029 | 19.569 | 7.397 | 90.00 | 122.41 | 90.00 | -809.355 eV | 1.15% | Download CIF |
| MACE-OFF | Cc (9) | 9.061 | 19.715 | 7.213 | 90.00 | 122.15 | 90.00 | -95416.730 kJ/mol | 1.36% | Download CIF |
| UMA Best | Cc (9) | 9.287 | 20.161 | 7.421 | 90.00 | 122.00 | 90.00 | -805.472 eV | 0.11% | Download CIF |
| GAFF+MACE | Cc (9) | 9.115 | 19.538 | 7.488 | 90.00 | 123.85 | 90.00 | -809.343 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 9.149 | 19.775 | 7.246 | 90.00 | 123.87 | 90.00 | -95416.726 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | Cc (9) | 9.498 | 20.000 | 7.420 | 90.00 | 124.61 | 90.00 | -805.456 eV | 0.80% | 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.