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) | 7.205 | 8.016 | 40.354 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.907 | 8.211 | 39.590 | 90.00 | 90.00 | 90.00 | -1610.265 eV | 1.41% | Download CIF |
| MACE-OFF | P212121 (19) | 7.091 | 7.910 | 40.044 | 90.00 | 90.00 | 90.00 | -178989.244 kJ/mol | 0.61% | Download CIF |
| UMA Best | P212121 (19) | 7.229 | 8.067 | 40.501 | 90.00 | 90.00 | 90.00 | -1602.086 eV | 0.22% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.896 | 8.343 | 39.087 | 90.00 | 90.00 | 90.00 | -1610.651 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.091 | 7.940 | 39.496 | 90.00 | 90.00 | 90.00 | -178989.257 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.236 | 8.130 | 39.975 | 90.00 | 90.00 | 90.00 | -1602.011 eV | 0.46% | 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.