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) | 6.688 | 14.614 | 32.190 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.589 | 14.596 | 31.502 | 90.00 | 90.00 | 90.00 | -2201.053 eV | 0.62% | Download CIF |
| MACE-OFF | P212121 (19) | 6.478 | 14.447 | 31.365 | 90.00 | 90.00 | 90.00 | -211261.432 kJ/mol | 1.14% | Download CIF |
| UMA Best | P212121 (19) | 6.688 | 14.618 | 32.192 | 90.00 | 90.00 | 90.00 | -2194.246 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.607 | 14.407 | 31.101 | 90.00 | 90.00 | 90.00 | -2201.531 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.478 | 14.531 | 31.251 | 90.00 | 90.00 | 90.00 | -211261.414 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.597 | 14.746 | 31.793 | 90.00 | 90.00 | 90.00 | -2194.214 eV | 0.58% | 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.