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) | 12.482 | 12.219 | 7.514 | 90.00 | 96.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.253 | 11.983 | 7.278 | 90.00 | 97.33 | 90.00 | -765.972 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 12.060 | 11.978 | 7.318 | 90.00 | 95.16 | 90.00 | -89392.559 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 12.320 | 12.186 | 7.448 | 90.00 | 94.95 | 90.00 | -762.088 eV | 0.52% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.335 | 12.150 | 7.070 | 90.00 | 98.64 | 90.00 | -766.004 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.903 | 12.112 | 7.254 | 90.00 | 94.04 | 90.00 | -89392.568 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.134 | 12.402 | 7.304 | 90.00 | 93.48 | 90.00 | -762.070 eV | 1.43% | 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.