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) | 7.057 | 15.530 | 7.695 | 90.00 | 95.42 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.278 | 15.549 | 7.510 | 90.00 | 95.51 | 90.00 | -571.818 eV | 0.95% | Download CIF |
| MACE-OFF | P21 (4) | 7.059 | 15.409 | 7.636 | 90.00 | 94.09 | 90.00 | -73384.814 kJ/mol | 0.38% | Download CIF |
| UMA Best | P21 (4) | 7.056 | 15.537 | 7.692 | 90.00 | 95.40 | 90.00 | -569.790 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 7.025 | 14.903 | 7.651 | 90.00 | 93.09 | 90.00 | -571.727 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.034 | 14.932 | 7.733 | 90.00 | 91.92 | 90.00 | -73384.582 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21 (4) | 7.071 | 15.166 | 7.744 | 90.00 | 92.70 | 90.00 | -569.559 eV | 0.78% | 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.