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) | 7.380 | 9.285 | 13.613 | 90.67 | 105.68 | 94.60 | - | - | Download CIF |
| MACE | P-1 (2) | 7.330 | 9.140 | 13.317 | 92.56 | 103.05 | 95.70 | -583.546 eV | 1.25% | Download CIF |
| MACE-OFF | P-1 (2) | 7.273 | 9.086 | 13.035 | 90.53 | 104.67 | 96.06 | -74379.226 kJ/mol | 1.55% | Download CIF |
| UMA Best | P-1 (2) | 7.386 | 9.289 | 13.614 | 90.68 | 105.62 | 94.63 | -581.688 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.201 | 9.123 | 13.435 | 94.58 | 100.12 | 96.28 | -583.524 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.312 | 9.193 | 12.540 | 91.87 | 102.85 | 95.68 | -74379.196 kJ/mol | 2.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.276 | 9.270 | 13.417 | 93.35 | 101.09 | 95.22 | -581.680 eV | 1.23% | 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.