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) | 5.109 | 15.550 | 6.832 | 90.00 | 105.29 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.736 | 15.725 | 7.238 | 90.00 | 107.26 | 90.00 | -375.096 eV | 2.58% | Download CIF |
| MACE-OFF | P21 (4) | 5.023 | 15.385 | 6.494 | 90.00 | 105.25 | 90.00 | -48530.809 kJ/mol | 1.28% | Download CIF |
| UMA | P21 (4) | 5.156 | 15.725 | 6.806 | 90.00 | 106.01 | 90.00 | -374.099 eV | 0.47% | Download CIF |
| GAFF+MACE | P21 (4) | 4.952 | 15.773 | 6.650 | 90.00 | 106.99 | 90.00 | -376.045 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.947 | 15.416 | 6.565 | 90.00 | 104.37 | 90.00 | -48531.180 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA Best | P21 (4) | 5.103 | 15.794 | 6.793 | 90.00 | 105.36 | 90.00 | -374.434 eV | 0.38% | 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.