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) | 6.897 | 6.415 | 12.613 | 90.00 | 96.54 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.898 | 6.083 | 12.685 | 90.00 | 99.53 | 90.00 | -375.644 eV | 1.24% | Download CIF |
| MACE-OFF | P21 (4) | 6.828 | 6.358 | 12.467 | 90.00 | 96.29 | 90.00 | -48531.238 kJ/mol | 0.53% | Download CIF |
| UMA Best | P21 (4) | 6.906 | 6.423 | 12.633 | 90.00 | 96.53 | 90.00 | -374.070 eV | 0.07% | Download CIF |
| GAFF+MACE | P21 (4) | 7.416 | 6.248 | 12.044 | 90.00 | 95.89 | 90.00 | -375.333 eV | 2.50% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.388 | 6.224 | 12.034 | 90.00 | 95.33 | 90.00 | -48530.969 kJ/mol | 2.56% | Download CIF |
| GAFF+UMA | P21 (4) | 7.494 | 6.407 | 12.240 | 90.00 | 95.05 | 90.00 | -373.662 eV | 2.09% | 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.