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/c (14) | 6.538 | 15.370 | 7.373 | 90.00 | 92.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.339 | 15.754 | 7.165 | 90.00 | 91.81 | 90.00 | -455.595 eV | 1.48% | Download CIF |
| MACE-OFF Best | P21/c (14) | 6.511 | 15.250 | 7.336 | 90.00 | 92.71 | 90.00 | -85267.457 kJ/mol | 0.29% | Download CIF |
| UMA | P21/c (14) | 6.635 | 15.586 | 7.455 | 90.00 | 93.69 | 90.00 | -456.806 eV | 0.75% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.287 | 16.143 | 7.114 | 90.00 | 91.12 | 90.00 | -455.572 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.149 | 17.227 | 6.968 | 90.00 | 92.10 | 90.00 | -85267.004 kJ/mol | 3.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.257 | 17.556 | 7.109 | 90.00 | 90.64 | 90.00 | -456.561 eV | 3.88% | 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.