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) | 6.801 | 26.051 | 7.051 | 90.00 | 106.97 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.626 | 25.124 | 6.996 | 90.00 | 106.75 | 90.00 | -773.457 eV | 1.17% | Download CIF |
| MACE-OFF | P21 (4) | 6.719 | 25.702 | 6.889 | 90.00 | 107.00 | 90.00 | -95508.932 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21 (4) | 6.804 | 26.074 | 7.052 | 90.00 | 106.97 | 90.00 | -769.211 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 6.447 | 24.545 | 7.151 | 90.00 | 99.71 | 90.00 | -773.327 eV | 2.74% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.595 | 25.183 | 6.953 | 90.00 | 101.68 | 90.00 | -95508.942 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P21 (4) | 6.537 | 25.168 | 7.268 | 90.00 | 96.91 | 90.00 | -769.052 eV | 2.66% | 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.