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) | 6.253 | 11.462 | 11.982 | 95.70 | 99.90 | 96.60 | - | - | Download CIF |
| MACE | P-1 (2) | 6.281 | 11.513 | 11.976 | 95.38 | 99.03 | 96.04 | -570.026 eV | 0.32% | Download CIF |
| MACE-OFF | P-1 (2) | 5.875 | 11.099 | 12.415 | 94.76 | 99.97 | 93.65 | -57181.924 kJ/mol | 2.50% | Download CIF |
| UMA Best | P-1 (2) | 6.232 | 11.450 | 11.989 | 95.72 | 99.69 | 96.51 | -568.337 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.903 | 11.550 | 12.805 | 92.61 | 100.25 | 95.44 | -570.052 eV | 2.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.864 | 11.088 | 12.589 | 96.80 | 99.30 | 92.11 | -57181.885 kJ/mol | 3.00% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.929 | 11.317 | 12.676 | 95.83 | 99.60 | 92.75 | -568.329 eV | 2.44% | 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.