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) | 13.579 | 7.298 | 12.798 | 90.00 | 108.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.487 | 7.193 | 12.357 | 90.00 | 107.57 | 90.00 | -800.776 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 13.584 | 6.554 | 11.361 | 90.00 | 97.52 | 90.00 | -86342.406 kJ/mol | 4.55% | Download CIF |
| UMA Best | P21/c (14) | 13.565 | 7.291 | 12.788 | 90.00 | 108.01 | 90.00 | -796.915 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.498 | 7.202 | 12.288 | 90.00 | 107.47 | 90.00 | -800.721 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.884 | 6.811 | 12.224 | 90.00 | 108.86 | 90.00 | -87204.171 kJ/mol | 2.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.466 | 7.270 | 12.770 | 90.00 | 107.81 | 90.00 | -796.885 eV | 0.26% | 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.