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 | P212121 (19) | 8.381 | 17.449 | 20.340 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.325 | 17.154 | 20.105 | 90.00 | 90.00 | 90.00 | -1961.282 eV | 0.59% | Download CIF |
| MACE-OFF | P212121 (19) | 8.193 | 17.085 | 19.960 | 90.00 | 90.00 | 90.00 | -224300.317 kJ/mol | 1.03% | Download CIF |
| UMA Best | P212121 (19) | 8.378 | 17.378 | 20.173 | 90.00 | 90.00 | 90.00 | -1956.833 eV | 0.21% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.689 | 16.476 | 20.326 | 90.00 | 90.00 | 90.00 | -1960.635 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.589 | 16.374 | 20.327 | 90.00 | 90.00 | 90.00 | -224299.280 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.637 | 16.774 | 20.129 | 90.00 | 90.00 | 90.00 | -1956.619 eV | 1.33% | 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.