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) | 7.720 | 11.398 | 15.072 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.693 | 11.127 | 14.948 | 90.00 | 90.00 | 90.00 | -870.524 eV | 0.59% | Download CIF |
| MACE-OFF | P212121 (19) | 7.478 | 11.286 | 15.162 | 90.00 | 90.00 | 90.00 | -109488.816 kJ/mol | 0.79% | Download CIF |
| UMA Best | P212121 (19) | 7.712 | 11.418 | 15.083 | 90.00 | 90.00 | 90.00 | -868.119 eV | 0.06% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.575 | 11.229 | 14.893 | 90.00 | 90.00 | 90.00 | -870.539 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.464 | 11.053 | 15.293 | 90.00 | 90.00 | 90.00 | -109488.935 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.587 | 11.745 | 14.943 | 90.00 | 90.00 | 90.00 | -868.020 eV | 0.94% | 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.