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) | 10.253 | 8.558 | 10.333 | 90.00 | 115.74 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.131 | 8.157 | 10.172 | 90.00 | 115.26 | 90.00 | -524.774 eV | 1.28% | Download CIF |
| MACE-OFF | P21 (4) | 9.968 | 8.307 | 9.971 | 90.00 | 113.70 | 90.00 | -49217.635 kJ/mol | 1.73% | Download CIF |
| UMA Best | P21 (4) | 10.221 | 8.526 | 10.289 | 90.00 | 115.57 | 90.00 | -523.520 eV | 0.20% | Download CIF |
| GAFF+MACE | P21 (4) | 10.061 | 8.150 | 10.234 | 90.00 | 113.91 | 90.00 | -524.680 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.996 | 8.242 | 10.060 | 90.00 | 112.84 | 90.00 | -49217.580 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21 (4) | 10.129 | 8.318 | 10.196 | 90.00 | 113.55 | 90.00 | -523.495 eV | 1.09% | 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.