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) | 8.445 | 13.413 | 17.859 | 90.00 | 115.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.425 | 12.909 | 17.309 | 90.00 | 115.31 | 90.00 | -1154.607 eV | 1.21% | Download CIF |
| MACE-OFF | P21/c (14) | 8.239 | 13.147 | 17.609 | 90.00 | 116.76 | 90.00 | -136949.699 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 8.416 | 13.398 | 17.855 | 90.00 | 115.68 | 90.00 | -1150.324 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.539 | 12.896 | 17.138 | 90.00 | 116.08 | 90.00 | -1154.618 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.651 | 13.503 | 16.444 | 90.00 | 117.88 | 90.00 | -136949.564 kJ/mol | 2.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.810 | 13.718 | 16.792 | 90.00 | 118.40 | 90.00 | -1150.080 eV | 2.35% | 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.