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) | 10.641 | 9.575 | 7.205 | 90.00 | 100.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.325 | 9.293 | 7.371 | 90.00 | 100.62 | 90.00 | -455.296 eV | 1.38% | Download CIF |
| MACE-OFF | P21/c (14) | 10.595 | 9.585 | 7.175 | 90.00 | 100.84 | 90.00 | -65401.993 kJ/mol | 0.17% | Download CIF |
| UMA Best | P21/c (14) | 10.665 | 9.556 | 7.241 | 90.00 | 100.63 | 90.00 | -455.353 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.566 | 9.345 | 7.871 | 90.00 | 96.72 | 90.00 | -455.335 eV | 4.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.404 | 9.613 | 7.682 | 90.00 | 94.65 | 90.00 | -65401.831 kJ/mol | 3.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.915 | 9.532 | 7.741 | 90.00 | 97.47 | 90.00 | -455.333 eV | 2.76% | 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.