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) | 6.820 | 8.633 | 11.326 | 81.76 | 88.29 | 75.99 | - | - | Download CIF |
| MACE | P-1 (2) | 6.924 | 8.377 | 11.109 | 83.76 | 88.49 | 74.68 | -447.923 eV | 1.39% | Download CIF |
| MACE-OFF | P-1 (2) | 6.639 | 8.453 | 11.008 | 82.24 | 88.24 | 76.74 | -49630.913 kJ/mol | 1.38% | Download CIF |
| UMA Best | P-1 (2) | 6.823 | 8.633 | 11.332 | 81.78 | 88.30 | 76.00 | -446.557 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.183 | 8.423 | 11.035 | 90.74 | 96.36 | 113.68 | -448.111 eV | 6.79% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.192 | 8.594 | 10.876 | 81.53 | 76.51 | 66.90 | -49630.826 kJ/mol | 3.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.148 | 8.886 | 11.158 | 82.88 | 85.39 | 69.30 | -446.595 eV | 2.53% | 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.