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) | 23.707 | 7.050 | 13.174 | 90.00 | 119.69 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.065 | 7.115 | 13.431 | 90.00 | 121.40 | 90.00 | -1268.984 eV | 1.79% | Download CIF |
| MACE-OFF | C2/c (15) | 22.825 | 7.086 | 13.370 | 90.00 | 121.27 | 90.00 | -165397.995 kJ/mol | 1.10% | Download CIF |
| UMA | C2/c (15) | 23.452 | 7.116 | 13.480 | 90.00 | 121.25 | 90.00 | -1265.897 eV | 0.87% | Download CIF |
| GAFF+MACE | C2/c (15) | 23.251 | 7.129 | 12.507 | 90.00 | 120.41 | 90.00 | -1268.407 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.358 | 6.993 | 12.890 | 90.00 | 119.11 | 90.00 | -165397.820 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 23.875 | 7.106 | 13.107 | 90.00 | 118.69 | 90.00 | -1265.109 eV | 0.43% | 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.