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) | 6.374 | 8.855 | 13.932 | 90.00 | 97.02 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.203 | 8.971 | 13.795 | 90.00 | 92.72 | 90.00 | -520.530 eV | 1.23% | Download CIF |
| MACE-OFF | P21 (4) | 6.238 | 8.786 | 13.614 | 90.00 | 96.54 | 90.00 | -65223.395 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21 (4) | 6.381 | 8.869 | 13.950 | 90.00 | 97.00 | 90.00 | -518.112 eV | 0.07% | Download CIF |
| GAFF+MACE | P21 (4) | 6.305 | 8.884 | 13.704 | 90.00 | 91.71 | 90.00 | -520.374 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.337 | 8.784 | 13.385 | 90.00 | 94.40 | 90.00 | -65223.301 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21 (4) | 6.471 | 8.868 | 13.695 | 90.00 | 95.21 | 90.00 | -518.018 eV | 0.73% | 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.