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) | 6.423 | 6.937 | 24.416 | 90.00 | 99.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.185 | 6.686 | 23.801 | 90.00 | 100.17 | 90.00 | -741.159 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 6.077 | 6.889 | 24.281 | 90.00 | 102.01 | 90.00 | -97047.888 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21/c (14) | 6.418 | 6.892 | 24.330 | 90.00 | 99.96 | 90.00 | -734.557 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.107 | 6.419 | 24.604 | 90.00 | 97.53 | 90.00 | -741.693 eV | 2.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.085 | 6.884 | 23.765 | 90.00 | 99.62 | 90.00 | -97047.856 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.335 | 6.980 | 23.978 | 90.00 | 99.11 | 90.00 | -734.501 eV | 0.70% | 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.