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 | P21 (4) | 8.550 | 26.035 | 10.303 | 90.00 | 104.04 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.549 | 26.392 | 9.973 | 90.00 | 105.09 | 90.00 | -1506.190 eV | 0.86% | Download CIF |
| MACE-OFF | P21 (4) | 8.432 | 25.584 | 10.065 | 90.00 | 103.52 | 90.00 | -162531.323 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21 (4) | 8.553 | 26.041 | 10.305 | 90.00 | 104.04 | 90.00 | -1501.480 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 8.595 | 26.410 | 9.972 | 90.00 | 104.54 | 90.00 | -1506.178 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.418 | 25.613 | 9.971 | 90.00 | 101.94 | 90.00 | -162531.342 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21 (4) | 8.463 | 25.931 | 10.340 | 90.00 | 101.32 | 90.00 | -1501.278 eV | 0.55% | 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.