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 | P2/c (13) | 5.094 | 12.630 | 10.613 | 90.00 | 106.74 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 5.057 | 12.463 | 10.510 | 90.00 | 108.34 | 90.00 | -429.327 eV | 0.65% | Download CIF |
| MACE-OFF | P2/c (13) | 5.083 | 12.569 | 10.538 | 90.00 | 106.91 | 90.00 | -62803.457 kJ/mol | 0.25% | Download CIF |
| UMA | P2/c (13) | 5.154 | 12.702 | 10.734 | 90.00 | 106.84 | 90.00 | -427.392 eV | 0.49% | Download CIF |
| GAFF+MACE Best | P2/c (13) | 5.094 | 12.630 | 10.613 | 90.00 | 106.74 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 5.114 | 12.539 | 10.422 | 90.00 | 107.34 | 90.00 | -62803.455 kJ/mol | 0.54% | Download CIF |
| GAFF+UMA | P2/c (13) | 3.910 | 12.829 | 13.814 | 90.00 | 99.72 | 90.00 | -427.045 eV | 9.81% | 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.