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) | 7.719 | 9.118 | 11.113 | 78.76 | 69.88 | 76.14 | - | - | Download CIF |
| MACE | P-1 (2) | 7.908 | 8.859 | 10.448 | 80.44 | 74.93 | 73.86 | -469.773 eV | 2.71% | Download CIF |
| MACE-OFF | P-1 (2) | 7.587 | 9.072 | 10.626 | 90.29 | 108.75 | 104.57 | -63858.548 kJ/mol | 8.40% | Download CIF |
| UMA Best | P-1 (2) | 7.721 | 9.131 | 11.115 | 78.78 | 69.87 | 76.11 | -467.861 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.467 | 8.649 | 10.960 | 78.54 | 78.84 | 79.19 | -469.780 eV | 2.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.522 | 8.853 | 10.869 | 77.59 | 70.29 | 75.78 | -63858.598 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.690 | 8.844 | 11.207 | 77.17 | 72.58 | 77.51 | -467.783 eV | 1.23% | 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.