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/m (12) | 17.323 | 6.607 | 7.527 | 90.00 | 100.11 | 90.00 | - | - | Download CIF |
| MACE | C2/m (12) | 17.477 | 6.242 | 7.227 | 90.00 | 100.07 | 90.00 | -530.507 eV | 1.74% | Download CIF |
| MACE-OFF | C2/m (12) | 17.444 | 6.227 | 7.486 | 90.00 | 100.24 | 90.00 | -81913.237 kJ/mol | 1.18% | Download CIF |
| UMA Best | C2/m (12) | 17.525 | 6.736 | 7.563 | 90.00 | 100.44 | 90.00 | -532.741 eV | 0.63% | Download CIF |
| GAFF+MACE | C2/m (12) | 17.494 | 6.199 | 7.224 | 90.00 | 100.35 | 90.00 | -530.511 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | C2/m (12) | 17.294 | 6.219 | 7.483 | 90.00 | 101.72 | 90.00 | -81913.243 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | C2/m (12) | 17.516 | 6.781 | 7.532 | 90.00 | 101.79 | 90.00 | -532.732 eV | 0.79% | 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.