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) | 7.690 | 13.127 | 11.319 | 90.00 | 117.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.300 | 12.764 | 11.609 | 90.00 | 120.09 | 90.00 | -625.690 eV | 2.43% | Download CIF |
| MACE-OFF | P21/c (14) | 7.828 | 13.142 | 10.865 | 90.00 | 117.16 | 90.00 | -121860.543 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 7.797 | 13.387 | 11.563 | 90.00 | 117.34 | 90.00 | -628.494 eV | 0.96% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.576 | 10.740 | 14.152 | 90.00 | 123.74 | 90.00 | -625.656 eV | 9.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.759 | 11.273 | 13.019 | 90.00 | 117.94 | 90.00 | -121860.279 kJ/mol | 5.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.017 | 10.886 | 14.537 | 90.00 | 120.74 | 90.00 | -628.137 eV | 8.57% | 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.