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/m (11) | 8.385 | 6.891 | 14.826 | 90.00 | 98.28 | 90.00 | - | - | Download CIF |
| MACE | P21/m (11) | 8.455 | 7.025 | 14.725 | 90.00 | 99.36 | 90.00 | -633.063 eV | 0.68% | Download CIF |
| MACE-OFF | P21/m (11) | 8.205 | 6.646 | 14.557 | 90.00 | 97.06 | 90.00 | -59662.694 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/m (11) | 8.387 | 6.890 | 14.830 | 90.00 | 98.28 | 90.00 | -630.059 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/m (11) | 8.461 | 7.067 | 14.714 | 90.00 | 99.35 | 90.00 | -633.054 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P21/m (11) | 8.196 | 6.631 | 14.594 | 90.00 | 96.92 | 90.00 | -59662.690 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/m (11) | 8.408 | 6.850 | 14.827 | 90.00 | 98.17 | 90.00 | -630.046 eV | 0.16% | 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.