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 | C2/c (15) | 15.767 | 7.796 | 16.155 | 90.00 | 95.61 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 16.116 | 7.716 | 15.714 | 90.00 | 95.53 | 90.00 | -1256.680 eV | 1.00% | Download CIF |
| MACE-OFF | C2/c (15) | 15.367 | 7.885 | 15.786 | 90.00 | 93.54 | 90.00 | -197642.443 kJ/mol | 1.19% | Download CIF |
| UMA Best | C2/c (15) | 15.781 | 8.077 | 16.071 | 90.00 | 95.26 | 90.00 | -1251.030 eV | 0.73% | Download CIF |
| GAFF+MACE | C2/c (15) | 16.126 | 7.728 | 15.615 | 90.00 | 95.02 | 90.00 | -1256.700 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 14.971 | 7.847 | 16.487 | 90.00 | 91.21 | 90.00 | -197642.380 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | C2/c (15) | 15.675 | 7.699 | 17.164 | 90.00 | 95.87 | 90.00 | -1250.814 eV | 1.37% | 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.