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) | 6.373 | 10.922 | 12.348 | 90.00 | 103.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.814 | 11.162 | 12.609 | 90.00 | 104.61 | 90.00 | -553.880 eV | 2.28% | Download CIF |
| MACE-OFF | P21/c (14) | 6.335 | 10.364 | 12.183 | 90.00 | 103.95 | 90.00 | -76152.374 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 6.372 | 10.925 | 12.353 | 90.00 | 103.48 | 90.00 | -551.959 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.732 | 11.287 | 12.682 | 90.00 | 104.74 | 90.00 | -553.892 eV | 2.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.398 | 10.271 | 12.050 | 90.00 | 103.67 | 90.00 | -76152.415 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.353 | 10.664 | 12.190 | 90.00 | 102.50 | 90.00 | -551.951 eV | 0.75% | 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.