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) | 27.836 | 8.721 | 10.684 | 90.00 | 90.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 27.474 | 8.640 | 10.214 | 90.00 | 91.35 | 90.00 | -1763.336 eV | 1.21% | Download CIF |
| MACE-OFF | P21/c (14) | 27.553 | 8.693 | 10.373 | 90.00 | 90.53 | 90.00 | -183696.271 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 27.850 | 8.733 | 10.700 | 90.00 | 90.22 | 90.00 | -1754.042 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 27.245 | 8.774 | 9.935 | 90.00 | 95.50 | 90.00 | -1763.698 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 27.281 | 8.758 | 10.380 | 90.00 | 90.71 | 90.00 | -183696.245 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 27.357 | 8.924 | 10.852 | 90.00 | 91.39 | 90.00 | -1753.948 eV | 1.04% | 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.