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 | P1 (1) | 7.571 | 7.896 | 17.700 | 77.33 | 85.75 | 72.56 | - | - | Download CIF |
| MACE | P1 (1) | 7.319 | 7.667 | 18.129 | 79.59 | 87.16 | 73.57 | -620.525 eV | 1.87% | Download CIF |
| MACE-OFF | P1 (1) | 7.473 | 7.627 | 17.303 | 77.59 | 86.63 | 73.66 | -80558.600 kJ/mol | 1.36% | Download CIF |
| UMA Best | P1 (1) | 7.548 | 7.905 | 17.698 | 77.46 | 85.84 | 72.63 | -618.675 eV | 0.10% | Download CIF |
| GAFF+MACE | P1 (1) | 7.297 | 7.459 | 18.328 | 82.52 | 88.86 | 74.38 | -620.533 eV | 3.05% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.520 | 7.577 | 17.411 | 77.67 | 84.44 | 71.12 | -80558.570 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P1 (1) | 7.633 | 7.752 | 17.511 | 77.65 | 88.90 | 68.94 | -618.464 eV | 1.27% | 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.