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) | 7.235 | 7.282 | 13.512 | 88.71 | 85.13 | 67.24 | - | - | Download CIF |
| MACE | P-1 (2) | 7.464 | 7.720 | 12.884 | 83.17 | 89.05 | 63.22 | -448.214 eV | 3.55% | Download CIF |
| MACE-OFF | P-1 (2) | 7.200 | 7.245 | 13.383 | 88.68 | 85.30 | 67.04 | -54805.609 kJ/mol | 0.36% | Download CIF |
| UMA Best | P-1 (2) | 7.238 | 7.287 | 13.523 | 88.72 | 85.13 | 67.25 | -445.957 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.452 | 7.744 | 12.978 | 87.63 | 80.27 | 61.26 | -448.175 eV | 3.32% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.185 | 7.332 | 13.243 | 87.07 | 86.27 | 65.53 | -54805.601 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.422 | 7.553 | 13.413 | 83.98 | 84.08 | 63.89 | -445.852 eV | 2.02% | 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.