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) | 8.772 | 7.482 | 9.640 | 90.00 | 113.57 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.390 | 7.294 | 9.389 | 90.00 | 111.62 | 90.00 | -390.374 eV | 1.76% | Download CIF |
| MACE-OFF | P21 (4) | 8.612 | 7.278 | 9.378 | 90.00 | 113.66 | 90.00 | -48806.153 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21 (4) | 8.780 | 7.487 | 9.646 | 90.00 | 113.55 | 90.00 | -388.717 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 8.299 | 7.288 | 9.371 | 90.00 | 110.19 | 90.00 | -390.373 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.514 | 7.303 | 9.378 | 90.00 | 113.70 | 90.00 | -48806.155 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21 (4) | 8.631 | 7.497 | 9.700 | 90.00 | 113.32 | 90.00 | -388.665 eV | 0.43% | 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.