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 | P-1 (2) | 8.320 | 9.490 | 11.971 | 110.93 | 90.26 | 99.97 | - | - | Download CIF |
| MACE | P-1 (2) | 8.185 | 9.454 | 11.653 | 68.70 | 89.83 | 79.64 | -580.098 eV | 6.61% | Download CIF |
| MACE-OFF | P-1 (2) | 8.048 | 9.359 | 11.755 | 69.59 | 89.86 | 76.76 | -61276.569 kJ/mol | 7.09% | Download CIF |
| UMA Best | P-1 (2) | 8.302 | 9.464 | 11.940 | 110.91 | 90.28 | 100.09 | -579.098 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.202 | 9.685 | 11.163 | 69.87 | 88.43 | 78.35 | -580.090 eV | 7.68% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.091 | 9.534 | 11.301 | 69.57 | 88.60 | 77.02 | -61276.546 kJ/mol | 7.58% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.218 | 9.824 | 11.443 | 69.24 | 88.70 | 78.00 | -579.028 eV | 7.57% | 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.