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) | 6.258 | 7.612 | 30.833 | 90.00 | 90.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.353 | 7.484 | 29.656 | 90.00 | 91.40 | 90.00 | -1010.486 eV | 1.28% | Download CIF |
| MACE-OFF | P21/c (14) | 6.179 | 7.422 | 30.571 | 90.00 | 90.51 | 90.00 | -114425.788 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21/c (14) | 6.251 | 7.608 | 30.822 | 90.00 | 90.24 | 90.00 | -1005.791 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.297 | 7.480 | 30.025 | 90.00 | 92.56 | 90.00 | -1010.407 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.054 | 7.621 | 30.575 | 90.00 | 91.74 | 90.00 | -114425.618 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.061 | 7.880 | 30.937 | 90.00 | 91.65 | 90.00 | -1005.560 eV | 1.30% | 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.