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 | P21/c (14) | 14.066 | 7.429 | 11.652 | 90.00 | 109.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.034 | 7.426 | 11.618 | 90.00 | 109.01 | 90.00 | -750.304 eV | 0.10% | Download CIF |
| MACE-OFF | P21/c (14) | 13.758 | 7.238 | 11.546 | 90.00 | 109.45 | 90.00 | -88820.235 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 14.076 | 7.430 | 11.662 | 90.00 | 109.04 | 90.00 | -747.612 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.110 | 7.247 | 11.707 | 90.00 | 108.49 | 90.00 | -750.342 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.862 | 7.016 | 11.816 | 90.00 | 108.88 | 90.00 | -88820.183 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.064 | 7.230 | 11.809 | 90.00 | 108.48 | 90.00 | -747.575 eV | 0.73% | 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.