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 | Fdd2 (43) | 13.716 | 58.753 | 8.170 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 13.496 | 56.643 | 8.293 | 90.00 | 90.00 | 90.00 | -4421.126 eV | 1.11% | Download CIF |
| MACE-OFF | Fdd2 (43) | 13.643 | 57.316 | 8.089 | 90.00 | 90.00 | 90.00 | -427018.804 kJ/mol | 0.66% | Download CIF |
| UMA Best | Fdd2 (43) | 13.717 | 58.756 | 8.171 | 90.00 | 90.00 | 90.00 | -4397.459 eV | 0.00% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 13.545 | 56.097 | 8.363 | 90.00 | 90.00 | 90.00 | -4421.067 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 13.468 | 57.828 | 7.983 | 90.00 | 90.00 | 90.00 | -427018.486 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 13.801 | 57.003 | 8.223 | 90.00 | 90.00 | 90.00 | -4397.165 eV | 0.71% | 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.