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 (4) | 9.438 | 8.743 | 13.033 | 90.00 | 106.54 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.474 | 8.747 | 13.093 | 90.00 | 106.48 | 90.00 | -700.335 eV | 0.15% | Download CIF |
| MACE-OFF | P21 (4) | 9.204 | 8.591 | 12.670 | 90.00 | 106.13 | 90.00 | -84249.090 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21 (4) | 9.441 | 8.745 | 13.034 | 90.00 | 106.53 | 90.00 | -697.628 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 9.136 | 8.646 | 13.429 | 90.00 | 108.10 | 90.00 | -700.224 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.052 | 8.456 | 12.883 | 90.00 | 105.92 | 90.00 | -84249.054 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21 (4) | 9.226 | 8.631 | 13.152 | 90.00 | 105.72 | 90.00 | -697.465 eV | 0.82% | 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.