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) | 9.922 | 10.436 | 19.942 | 86.47 | 88.61 | 78.13 | - | - | Download CIF |
| MACE Best | P-1 (2) | 9.922 | 10.436 | 19.942 | 86.47 | 88.61 | 78.13 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 10.065 | 10.421 | 19.998 | 84.64 | 87.35 | 74.12 | -151102.374 kJ/mol | 0.97% | Download CIF |
| UMA | P-1 (2) | 10.079 | 10.426 | 20.045 | 86.34 | 88.51 | 77.58 | -1349.281 eV | 0.44% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.922 | 10.436 | 19.942 | 86.47 | 88.61 | 78.13 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.216 | 10.400 | 19.628 | 86.24 | 89.71 | 72.15 | -151102.181 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.314 | 10.450 | 19.787 | 93.48 | 90.08 | 106.71 | -1349.095 eV | 4.24% | 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.