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 | P-1 (2) | 5.774 | 8.029 | 23.538 | 91.40 | 96.26 | 109.52 | - | - | Download CIF |
| MACE | P-1 (2) | 5.610 | 8.011 | 23.297 | 85.38 | 83.30 | 70.73 | -679.763 eV | 6.03% | Download CIF |
| MACE-OFF | P-1 (2) | 5.567 | 7.881 | 23.292 | 90.17 | 96.42 | 109.57 | -74036.497 kJ/mol | 1.21% | Download CIF |
| UMA Best | P-1 (2) | 5.776 | 8.034 | 23.552 | 91.38 | 96.27 | 109.53 | -677.304 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.523 | 8.049 | 23.339 | 84.83 | 83.49 | 70.59 | -679.754 eV | 6.30% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.510 | 7.914 | 23.387 | 91.04 | 95.68 | 109.64 | -74036.489 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.686 | 8.071 | 23.566 | 92.00 | 95.28 | 109.84 | -677.283 eV | 0.54% | 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.