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) | 9.092 | 6.066 | 11.659 | 90.00 | 129.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.541 | 5.584 | 11.008 | 90.00 | 127.30 | 90.00 | -309.185 eV | 3.47% | Download CIF |
| MACE-OFF | P21/c (14) | 8.790 | 5.943 | 11.279 | 90.00 | 128.78 | 90.00 | -46978.270 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21/c (14) | 9.108 | 6.085 | 11.706 | 90.00 | 129.37 | 90.00 | -306.661 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.556 | 5.794 | 11.218 | 90.00 | 126.85 | 90.00 | -308.746 eV | 2.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.853 | 5.972 | 11.519 | 90.00 | 130.41 | 90.00 | -46978.263 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.194 | 6.110 | 12.025 | 90.00 | 130.73 | 90.00 | -306.651 eV | 0.95% | 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.