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) | 14.227 | 7.090 | 21.008 | 90.00 | 97.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.634 | 7.080 | 20.831 | 90.00 | 98.45 | 90.00 | -1399.967 eV | 0.93% | Download CIF |
| MACE-OFF | P21/c (14) | 13.835 | 7.012 | 20.679 | 90.00 | 99.58 | 90.00 | -169631.470 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 14.231 | 7.091 | 21.012 | 90.00 | 97.69 | 90.00 | -1397.027 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.770 | 7.077 | 20.335 | 90.00 | 96.56 | 90.00 | -1399.692 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.847 | 7.076 | 20.276 | 90.00 | 99.29 | 90.00 | -169631.441 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.262 | 7.355 | 19.930 | 90.00 | 98.92 | 90.00 | -1396.396 eV | 1.63% | 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.