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) | 9.516 | 11.676 | 12.273 | 90.00 | 106.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.727 | 11.720 | 11.918 | 90.00 | 101.23 | 90.00 | -760.739 eV | 2.42% | Download CIF |
| MACE-OFF | P21/c (14) | 9.218 | 11.508 | 12.183 | 90.00 | 109.99 | 90.00 | -144957.352 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 9.521 | 11.687 | 12.326 | 90.00 | 106.69 | 90.00 | -754.835 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.783 | 11.575 | 11.761 | 90.00 | 100.39 | 90.00 | -760.832 eV | 2.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.351 | 11.327 | 12.000 | 90.00 | 107.56 | 90.00 | -144957.264 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.604 | 11.417 | 12.350 | 90.00 | 105.00 | 90.00 | -754.754 eV | 0.78% | 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.