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) | 11.762 | 13.007 | 14.732 | 90.00 | 97.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.650 | 12.953 | 14.273 | 90.00 | 97.10 | 90.00 | -1553.582 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 11.627 | 12.681 | 14.474 | 90.00 | 98.87 | 90.00 | -160354.332 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 11.751 | 12.997 | 14.708 | 90.00 | 97.74 | 90.00 | -1547.331 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.594 | 13.028 | 14.261 | 90.00 | 97.50 | 90.00 | -1553.580 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.486 | 12.723 | 14.511 | 90.00 | 100.17 | 90.00 | -160354.328 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.576 | 13.111 | 14.743 | 90.00 | 98.52 | 90.00 | -1547.228 eV | 0.48% | 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.