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) | 9.498 | 11.395 | 14.300 | 99.04 | 95.93 | 108.47 | - | - | Download CIF |
| MACE | P-1 (2) | 9.877 | 11.160 | 13.977 | 101.42 | 94.33 | 109.69 | -961.005 eV | 1.87% | Download CIF |
| MACE-OFF | P-1 (2) | 9.293 | 11.012 | 14.185 | 99.28 | 97.13 | 106.92 | -91708.106 kJ/mol | 1.33% | Download CIF |
| UMA Best | P-1 (2) | 9.483 | 11.352 | 14.289 | 99.13 | 95.95 | 108.41 | -957.046 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.557 | 11.160 | 14.107 | 100.08 | 96.94 | 107.55 | -960.666 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.325 | 11.054 | 14.207 | 100.12 | 95.88 | 107.61 | -91708.031 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.441 | 11.244 | 14.300 | 99.53 | 95.62 | 108.24 | -956.994 eV | 0.42% | 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.