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) | 13.580 | 12.534 | 15.014 | 90.00 | 123.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.354 | 12.318 | 14.830 | 90.00 | 122.64 | 90.00 | -1452.271 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 13.423 | 12.338 | 14.693 | 90.00 | 122.88 | 90.00 | -170301.136 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 13.584 | 12.537 | 15.014 | 90.00 | 123.52 | 90.00 | -1447.059 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.357 | 12.318 | 14.772 | 90.00 | 122.27 | 90.00 | -1452.267 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.465 | 12.316 | 14.620 | 90.00 | 122.65 | 90.00 | -170301.129 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.686 | 12.526 | 14.878 | 90.00 | 122.87 | 90.00 | -1446.985 eV | 0.35% | 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.