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) | 10.647 | 9.901 | 17.110 | 90.00 | 102.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.368 | 9.494 | 17.384 | 90.00 | 104.05 | 90.00 | -1176.408 eV | 1.53% | Download CIF |
| MACE-OFF | P21/c (14) | 10.646 | 9.443 | 17.209 | 90.00 | 105.06 | 90.00 | -123121.698 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 10.647 | 9.902 | 17.110 | 90.00 | 102.56 | 90.00 | -1169.110 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.096 | 9.624 | 17.584 | 90.00 | 104.14 | 90.00 | -1176.393 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.171 | 9.508 | 17.645 | 90.00 | 104.72 | 90.00 | -123121.618 kJ/mol | 2.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.271 | 9.790 | 17.721 | 90.00 | 103.97 | 90.00 | -1169.054 eV | 1.50% | 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.