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) | 6.025 | 19.404 | 11.956 | 90.00 | 99.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.903 | 19.323 | 11.868 | 90.00 | 98.85 | 90.00 | -902.037 eV | 0.56% | Download CIF |
| MACE-OFF | P21/c (14) | 6.092 | 19.203 | 11.691 | 90.00 | 99.58 | 90.00 | -135573.174 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 6.025 | 19.411 | 11.959 | 90.00 | 99.09 | 90.00 | -899.271 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.840 | 20.193 | 11.548 | 90.00 | 100.36 | 90.00 | -901.690 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.019 | 20.301 | 11.296 | 90.00 | 99.88 | 90.00 | -135572.650 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.019 | 20.350 | 12.007 | 90.00 | 100.24 | 90.00 | -899.120 eV | 1.01% | 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.