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) | 7.011 | 11.185 | 17.190 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.988 | 10.966 | 17.090 | 90.00 | 90.00 | 90.00 | -967.303 eV | 0.48% | Download CIF |
| MACE-OFF | P212121 (19) | 6.858 | 10.984 | 16.975 | 90.00 | 90.00 | 90.00 | -107984.224 kJ/mol | 0.87% | Download CIF |
| UMA Best | P212121 (19) | 7.015 | 11.191 | 17.196 | 90.00 | 90.00 | 90.00 | -964.089 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.669 | 11.256 | 17.390 | 90.00 | 90.00 | 90.00 | -967.069 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.605 | 11.205 | 17.202 | 90.00 | 90.00 | 90.00 | -107984.202 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.683 | 11.325 | 17.478 | 90.00 | 90.00 | 90.00 | -964.053 eV | 1.27% | 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.